ChemSpider 2D Image | 3-Hydroxyisovalerate | C5H9O3

3-Hydroxyisovalerate

  • Molecular FormulaC5H9O3
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5323731

  • Charge - Charge

More details:

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

3-Hydroxy-3-methylbutanoat [German] [ACD/IUPAC Name]
3-Hydroxy-3-methylbutanoate [ACD/IUPAC Name]
3-Hydroxy-3-méthylbutanoate [French] [ACD/IUPAC Name]
3-Hydroxy-3-methylbutyrate
3-Hydroxyisovalerate
B-hydroxy-b-methylbutyrate
B-hydroxyisovalerate
Butanoic acid, 3-hydroxy-3-methyl-, ion(1-) [ACD/Index Name]
β-hydroxyisovalerate
β-Hydroxy-β-methylbutyrate
More...

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

ZINC00395642 [DBID]
  • Miscellaneous

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

No predicted properties have been calculated for this compound.

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

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -0.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  226.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  44.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0149  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  <-32 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  8.45e+005
       log Kow used: -0.02 (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-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.69E-011  atm-m3/mole
   Group Method:   1.02E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.741E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.02  (KowWin est)
  Log Kaw used:  -8.717  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.697
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5801
   Biowin2 (Non-Linear Model)     :   0.5624
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0906  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9094  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6597
   Biowin6 (MITI Non-Linear Model):   0.7535
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5555
 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):  1.84 Pa (0.0138 mm Hg)
  Log Koa (Koawin est  ): 8.697
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.63E-006 
       Octanol/air (Koa) model:  0.000122 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.89E-005 
       Mackay model           :  0.00013 
       Octanol/air (Koa) model:  0.00968 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.3555 E-12 cm3/molecule-sec
      Half-Life =     2.456 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.469 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.47E-005 (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: -0.02 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 6.239E+007  hours   (2.599E+006 days)
    Half-Life from Model Lake : 6.806E+008  hours   (2.836E+007 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       0.000239        58.9         1000       
   Water     38.5            360          1000       
   Soil      61.4            720          1000       
   Sediment  0.071           3.24e+003    0          
     Persistence Time: 582 hr

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