ChemSpider 2D Image | methyl (3S)-3,4-dihydroxybutanoate | C5H10O4

methyl (3S)-3,4-dihydroxybutanoate

  • Molecular FormulaC5H10O4
  • Average mass134.130 Da
  • Monoisotopic mass134.057907 Da
  • ChemSpider ID4482748

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(3S)-3,4-Dihydroxybutanoate de méthyle [French] [ACD/IUPAC Name]
Butanoic acid, 3,4-dihydroxy-, methyl ester, (3S)- [ACD/Index Name]
methyl (3S)-3,4-dihydroxybutanoate [ACD/IUPAC Name]
Methyl-(3S)-3,4-dihydroxybutanoat [German] [ACD/IUPAC Name]
(3S)-3,4-Dihydroxybutyric acid methyl ester
(S)-Methyl 3,4-dihydroxybutanoate
(S)-methyl3,4-dihydroxybutanoate
(S)-methyl-3,4-dihydroxybutanoate
[90414-36-1] [RN]
90414-36-1 [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 267.0±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 58.6±6.0 kJ/mol
    Flash Point: 114.3±16.7 °C
    Index of Refraction: 1.458
    Molar Refractivity: 30.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: -1.39
    ACD/LogD (pH 5.5): -1.13
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 5.75
    ACD/LogD (pH 7.4): -1.13
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 5.75
    Polar Surface Area: 67 Å2
    Polarizability: 11.9±0.5 10-24cm3
    Surface Tension: 46.2±3.0 dyne/cm
    Molar Volume: 109.9±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) =  -1.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  239.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  24.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00392  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -1.24 (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:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.13E-010  atm-m3/mole
   Group Method:   5.11E-014  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.918E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.24  (KowWin est)
  Log Kaw used:  -7.773  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.533
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1753
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3629  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1421  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0277
   Biowin6 (MITI Non-Linear Model):   0.9799
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0800
 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):  0.495 Pa (0.00371 mm Hg)
  Log Koa (Koawin est  ): 6.533
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.06E-006 
       Octanol/air (Koa) model:  8.38E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000219 
       Mackay model           :  0.000485 
       Octanol/air (Koa) model:  6.7E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.1472 E-12 cm3/molecule-sec
      Half-Life =     0.706 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.474 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000352 (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]:
  Total Kb for pH > 8 at 25 deg C :  1.784E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.231  years  
  Kb Half-Life at pH 7:      12.311  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -1.24 (estimated)

 Volatilization from Water:
    Henry LC:  4.13E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.642E+006  hours   (6.841E+004 days)
    Half-Life from Model Lake : 1.791E+007  hours   (7.463E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.0145          16.9         1000       
   Water     34.5            208          1000       
   Soil      65.4            416          1000       
   Sediment  0.0597          1.87e+003    0          
     Persistence Time: 386 hr

    Click to predict properties on the Chemicalize site


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