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ChemSpider 2D Image | MFCD08460011 | C5H10O4

MFCD08460011

  • Molecular FormulaC5H10O4
  • Average mass134.130 Da
  • Monoisotopic mass134.057907 Da
  • ChemSpider ID7827495

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3S,4R)-3,4,5-Trihydroxy-2-pentanone
1-Deoxy-D-threo-2-pentulose
1-Deoxy-D-xylulose [ACD/IUPAC Name]
1-Deoxy-D-xylulose - Aqueous
1-deoxy-xylulose
1-Désoxy-D-xylulose [French] [ACD/IUPAC Name]
60299-43-6 [RN]
D-threo-2-Pentulose, 1-deoxy- [ACD/Index Name]
MFCD08460011
(3S,4R)-3,4,5-trihydroxypentan-2-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CHEBI:28354 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 366.2±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 70.9±6.0 kJ/mol
    Flash Point: 189.5±24.4 °C
    Index of Refraction: 1.498
    Molar Refractivity: 29.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 3
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: -1.19
    ACD/LogD (pH 5.5): -1.43
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.98
    ACD/LogD (pH 7.4): -1.43
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 3.98
    Polar Surface Area: 78 Å2
    Polarizability: 11.8±0.5 10-24cm3
    Surface Tension: 58.9±3.0 dyne/cm
    Molar Volume: 101.5±3.0 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) =  -0.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  282.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  63.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.89E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000134 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):  3.342e+005
       log Kow used: -0.68 (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:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.82E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.110E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.68  (KowWin est)
  Log Kaw used:  -6.128  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.448
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1667
   Biowin2 (Non-Linear Model)     :   0.9821
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3602  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0203  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8627
   Biowin6 (MITI Non-Linear Model):   0.9398
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4572
 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):  0.0179 Pa (0.000134 mm Hg)
  Log Koa (Koawin est  ): 5.448
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000168 
       Octanol/air (Koa) model:  6.89E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00603 
       Mackay model           :  0.0133 
       Octanol/air (Koa) model:  5.51E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.3783 E-12 cm3/molecule-sec
      Half-Life =     0.247 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.959 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00964 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 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: -0.68 (estimated)

 Volatilization from Water:
    Henry LC:  1.82E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.726E+004  hours   (1552 days)
    Half-Life from Model Lake : 4.065E+005  hours   (1.694E+004 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       0.412           5.92         1000       
   Water     37.6            208          1000       
   Soil      61.9            416          1000       
   Sediment  0.0653          1.87e+003    0          
     Persistence Time: 314 hr

    Click to predict properties on the Chemicalize site


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