ChemSpider 2D Image | D-(−)-Erythrulose | C4H8O4

D-(−)-Erythrulose

  • Molecular FormulaC4H8O4
  • Average mass120.104 Da
  • Monoisotopic mass120.042259 Da
  • ChemSpider ID4573812

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

D-(−)-Erythrulose
(3R)-1,3,4-Trihydroxy-2-butanon [German] [ACD/IUPAC Name]
(3R)-1,3,4-Trihydroxy-2-butanone [ACD/IUPAC Name]
(3R)-1,3,4-Trihydroxy-2-butanone [French] [ACD/IUPAC Name]
(3R)-1,3,4-trihydroxybutan-2-one
2-Butanone, 1,3,4-trihydroxy-, (3R)- [ACD/Index Name]
40031-31-0 [RN]
496-55-9 [RN]
D-erythrulose
D-Erythrulose - Aqueous
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

09058VOU0Z [DBID]
CHEBI:16023 [DBID]
UNII:09058VOU0Z [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 349.6±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 68.8±6.0 kJ/mol
    Flash Point: 179.4±20.2 °C
    Index of Refraction: 1.507
    Molar Refractivity: 25.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 3
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: -0.98
    ACD/LogD (pH 5.5): -1.33
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 4.51
    ACD/LogD (pH 7.4): -1.33
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 4.51
    Polar Surface Area: 78 Å2
    Polarizability: 10.0±0.5 10-24cm3
    Surface Tension: 69.2±3.0 dyne/cm
    Molar Volume: 84.6±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) =  -0.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  281.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  64.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.16E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000145 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):  3.003e+005
       log Kow used: -0.56 (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 :   5.85E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.242E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.56  (KowWin est)
  Log Kaw used:  -2.621  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.061
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1734
   Biowin2 (Non-Linear Model)     :   0.9853
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3912  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0406  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0041
   Biowin6 (MITI Non-Linear Model):   0.9750
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7286
 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):  0.0193 Pa (0.000145 mm Hg)
  Log Koa (Koawin est  ): 2.061
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000155 
       Octanol/air (Koa) model:  2.82E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00557 
       Mackay model           :  0.0123 
       Octanol/air (Koa) model:  2.26E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.8846 E-12 cm3/molecule-sec
      Half-Life =     0.489 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.865 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00892 (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: -0.56 (estimated)

 Volatilization from Water:
    Henry LC:  5.85E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      12.09  hours
    Half-Life from Model Lake :      223.8  hours   (9.323 days)

 Removal In Wastewater Treatment:
    Total removal:               4.82  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.71  percent
    Total to Air:                3.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.52            11.7         1000       
   Water     45.4            208          1000       
   Soil      51              416          1000       
   Sediment  0.0787          1.87e+003    0          
     Persistence Time: 191 hr

    Click to predict properties on the Chemicalize site


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