ChemSpider 2D Image | Methyl (3S)-3-hydroxypentanoate | C6H12O3

Methyl (3S)-3-hydroxypentanoate

  • Molecular FormulaC6H12O3
  • Average mass132.158 Da
  • Monoisotopic mass132.078644 Da
  • ChemSpider ID8466288

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(+)-methyl (s)-3-hydroxypentanoate
(+)-Methyl (S)-3-hydroxyvalerate
(3S)-3-Hydroxypentanoate de méthyle [French] [ACD/IUPAC Name]
42558-50-9 [RN]
Methyl (3S)-3-hydroxypentanoate [ACD/IUPAC Name]
Methyl-(3S)-3-hydroxypentanoat [German] [ACD/IUPAC Name]
MFCD00216722 [MDL number]
Pentanoic acid, 3-hydroxy-, methyl ester, (3S)- [ACD/Index Name]
(S)-3-hydroxypentanoate
(S)-Methyl 3-hydroxypentanoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

4655381 [DBID]
56657_FLUKA [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 203.9±13.0 °C at 760 mmHg
    Vapour Pressure: 0.1±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 51.2±6.0 kJ/mol
    Flash Point: 80.9±12.6 °C
    Index of Refraction: 1.427
    Molar Refractivity: 33.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: -0.02
    ACD/LogD (pH 5.5): 0.23
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 31.71
    ACD/LogD (pH 7.4): 0.23
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 31.71
    Polar Surface Area: 47 Å2
    Polarizability: 13.1±0.5 10-24cm3
    Surface Tension: 33.3±3.0 dyne/cm
    Molar Volume: 128.9±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) =  0.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  187.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -16.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.159  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.592e+005
       log Kow used: 0.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0054e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.50E-008  atm-m3/mole
   Group Method:   6.29E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.737E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.31  (KowWin est)
  Log Kaw used:  -6.212  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.522
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0175
   Biowin2 (Non-Linear Model)     :   0.9982
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2073  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0155  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8728
   Biowin6 (MITI Non-Linear Model):   0.9507
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8677
 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):  18.9 Pa (0.142 mm Hg)
  Log Koa (Koawin est  ): 6.522
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.58E-007 
       Octanol/air (Koa) model:  8.17E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.72E-006 
       Mackay model           :  1.27E-005 
       Octanol/air (Koa) model:  6.53E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.3024 E-12 cm3/molecule-sec
      Half-Life =     0.869 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.433 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.2E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.07
      Log Koc:  0.030 

 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: 0.31 (estimated)

 Volatilization from Water:
    Henry LC:  6.29E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  1.07E+005  hours   (4459 days)
    Half-Life from Model Lake : 1.167E+006  hours   (4.864E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  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       0.138           20.9         1000       
   Water     38.5            360          1000       
   Soil      61.3            720          1000       
   Sediment  0.0717          3.24e+003    0          
     Persistence Time: 563 hr

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