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ChemSpider 2D Image | N-(3-Acetamidopropyl)-1,4-butanediaminium | C9H23N3O

N-(3-Acetamidopropyl)-1,4-butanediaminium

  • Molecular FormulaC9H23N3O
  • Average mass189.297 Da
  • Monoisotopic mass189.183014 Da
  • ChemSpider ID21235281

  • Charge - Charge

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Acetamide, N-[3-[(4-aminobutyl)amino]propyl]-, conjugate diacid [ACD/Index Name]
N-(3-Acetamidopropyl)-1,4-butandiaminium [German] [ACD/IUPAC Name]
N-(3-Acetamidopropyl)-1,4-butanediaminium [ACD/IUPAC Name]
N-(3-Acétamidopropyl)-1,4-butanediaminium [French] [ACD/IUPAC Name]
N1-acetylspermidine
an N-acetylspermidine
N(1)-acetylspermidine
N(1)-acetylspermidinium
N(1)-acetylspermidinium dication
N(1)-acetylspermidinium(2+)
More...
  • Miscellaneous

    • Chemical Class:

      A doubly-charged ammonium ion arising from protonation of the primary and secondary amino groups of N(1)-acetylspermidine; major species at pH 7.3. ChEBI CHEBI:58324
      A doubly-charged ammonium ion arising from protonation of the primary and secondary amino groups of N1-acetylspermidine; major species at pH 7.3. ChEBI CHEBI:58324

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density:
Boiling Point: 380.5±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.9±3.0 kJ/mol
Flash Point: 183.9±23.7 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 4
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: -1.23
ACD/LogD (pH 5.5): -4.66
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.60
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 73 Å2
Polarizability:
Surface Tension:
Molar Volume:

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

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -0.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  355.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  128.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9E-006  (Modified Grain method)
    Subcooled liquid VP: 9.78E-005 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):  1.017e+004
       log Kow used: -0.72 (estimated)
       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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.35E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.181E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.72  (KowWin est)
  Log Kaw used:  -13.017  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.297
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1762
   Biowin2 (Non-Linear Model)     :   0.9948
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7800  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8695  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6945
   Biowin6 (MITI Non-Linear Model):   0.6134
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7251
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.013 Pa (9.78E-005 mm Hg)
  Log Koa (Koawin est  ): 12.297
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00023 
       Octanol/air (Koa) model:  0.486 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00824 
       Mackay model           :  0.0181 
       Octanol/air (Koa) model:  0.975 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 130.6034 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.983 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0132 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  446.1
      Log Koc:  2.649 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.72 (estimated)

 Volatilization from Water:
    Henry LC:  2.35E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.41E+011  hours   (1.421E+010 days)
    Half-Life from Model Lake :  3.72E+012  hours   (1.55E+011 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       5.58e-008       1.97         1000       
   Water     38.9            360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 580 hr

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