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ChemSpider 2D Image | Mitomycin | C15H18N4O5

Mitomycin

  • Molecular FormulaC15H18N4O5
  • Average mass334.327 Da
  • Monoisotopic mass334.127716 Da
  • ChemSpider ID5544
  • defined stereocentres - 4 of 4 defined stereocentres


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[(1aS,8S,8aR,8bS)-6-Amino-8a-methoxy-5-methyl-4,7-dioxo-1,1a,2,4,7,8,8a,8b-octahydroazireno[2',3':3,4]pyrrolo[1,2-a]indol-8-yl]methyl carbamate [ACD/IUPAC Name]
[(1aS,8S,8aR,8bS)-6-Amino-8a-methoxy-5-methyl-4,7-dioxo-1,1a,2,4,7,8,8a,8b-octahydroazireno[2',3':3,4]pyrrolo[1,2-a]indol-8-yl]methyl hydrogen carbonimidate [ACD/IUPAC Name]
[(1aS,8S,8aR,8bS)-6-Amino-8a-methoxy-5-methyl-4,7-dioxo-1,1a,2,4,7,8,8a,8b-octahydroazireno[2',3':3,4]pyrrolo[1,2-a]indol-8-yl]methylcarbamat [German] [ACD/IUPAC Name]
[(1aS,8S,8aR,8bS)-6-Amino-8a-methoxy-5-methyl-4,7-dioxo-1,1a,2,4,7,8,8a,8b-octahydroazireno[2',3':3,4]pyrrolo[1,2-a]indol-8-yl]methylhydrogenkohlenstoffimidat [German] [ACD/IUPAC Name]
[(4S,6S,7R,8S)-11-amino-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.0²,?.0?,?]trideca-1(9),11-dien-8-yl]methyl carbamate
[1aS-(1aa,8b,8aa,8ba)]-6-Amino-8-[[(aminocarbonyl)oxy]methyl]-1,1a,2,8,8a,8b-hexahydro-8a-methoxy-5-methylazirino[2',3':3,4]pyrrolo[1,2-a]indole-4,7-dione
200-008-6 [EINECS]
50-07-7 [RN]
50SG953SK6
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

3043 [DBID]
7231816 [DBID]
CN0700000 [DBID]
50-07-77 [DBID]
AI3-26199 [DBID]
AIDS031090 [DBID]
AIDS-031090 [DBID]
Bio1_000213 [DBID]
Bio1_000702 [DBID]
Bio1_001191 [DBID]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.6±0.1 g/cm3
    Boiling Point: 581.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.0±3.0 kJ/mol
    Flash Point: 305.6±30.1 °C
    Index of Refraction: 1.680
    Molar Refractivity: 80.8±0.4 cm3
    #H bond acceptors: 9
    #H bond donors: 5
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: -0.49
    ACD/LogD (pH 5.5): -0.51
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 10.86
    ACD/LogD (pH 7.4): -0.36
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 15.07
    Polar Surface Area: 147 Å2
    Polarizability: 32.0±0.5 10-24cm3
    Surface Tension: 77.3±5.0 dyne/cm
    Molar Volume: 213.7±5.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                            
     Log Octanol-Water Partition Coef (SRC):
        Log Kow (KOWWIN v1.67 estimate) =  -1.18
        Log Kow (Exper. database match) =  -0.40
           Exper. Ref:  Hansch,C et al. (1995)
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  487.40  (Adapted Stein & Brown method)
        Melting Pt (deg C):  206.71  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  4.45E-011  (Modified Grain method)
        MP  (exp database):  >360 deg C
        BP  (exp database):  534 deg C
        Subcooled liquid VP: 3.75E-009 mm Hg (25 deg C, Mod-Grain method)
    
     Water Solubility Estimate from Log Kow (WSKOW v1.41):
        Water Solubility at 25 deg C (mg/L):  8430
           log Kow used: -0.40 (expkow database)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1e+006 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
           Aziridines
           Esters
           Quinone/Hydroquinone
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.14E-024  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.322E-015 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -0.40  (exp database)
      Log Kaw used:  -22.332  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  21.932
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.2527
       Biowin2 (Non-Linear Model)     :   0.0011
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.9420  (months      )
       Biowin4 (Primary Survey Model) :   3.1499  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.0676
       Biowin6 (MITI Non-Linear Model):   0.0029
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.3943
     Ready Biodegradability Prediction:   NO
    
    Hydrocarbon Biodegradation (BioHCwin v1.01):
        Structure incompatible with current estimation method!
    
     Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
      Vapor pressure (liquid/subcooled):  5E-007 Pa (3.75E-009 mm Hg)
      Log Koa (Koawin est  ): 21.932
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  6 
           Octanol/air (Koa) model:  2.1E+009 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.995 
           Mackay model           :  0.998 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  71.8764 E-12 cm3/molecule-sec
          Half-Life =     0.149 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.786 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     2.275000 E-17 cm3/molecule-sec
          Half-Life =     0.504 Days (at 7E11 mol/cm3)
          Half-Life =     12.090 Hrs
       Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  13.29
          Log Koc:  1.123 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  6.602E-005  L/mol-sec
      Kb Half-Life at pH 8:     332.653  years  
      Kb Half-Life at pH 7:    3326.534  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 0.500 (BCF = 3.162)
           log Kow used: -0.40 (expkow database)
    
     Volatilization from Water:
        Henry LC:  1.14E-024 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 9.391E+020  hours   (3.913E+019 days)
        Half-Life from Model Lake : 1.024E+022  hours   (4.268E+020 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.85  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.76  percent
        Total to Air:                0.00  percent
          (using 10000 hr Bio P,A,S)
    
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       4.28e-015       2.76         1000       
       Water     49.2            1.44e+003    1000       
       Soil      50.7            2.88e+003    1000       
       Sediment  0.096           1.3e+004     0          
         Persistence Time: 1.18e+003 hr
    
    
    
    
                        

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