ChemSpider 2D Image | Methyl 4-methyl-2-oxopentanoate | C7H12O3

Methyl 4-methyl-2-oxopentanoate

  • Molecular FormulaC7H12O3
  • Average mass144.168 Da
  • Monoisotopic mass144.078644 Da
  • ChemSpider ID475321

More details:

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

4-Méthyl-2-oxopentanoate de méthyle [French] [ACD/IUPAC Name]
Methyl 4-methyl-2-oxopentanoate [ACD/IUPAC Name]
Methyl-4-methyl-2-oxopentanoat [German] [ACD/IUPAC Name]
Pentanoic acid, 4-methyl-2-oxo-, methyl ester [ACD/Index Name]
Valeric acid, 4-methyl-2-oxo-, methyl ester
[3682-43-7] [RN]
3682-43-7 [RN]
3-hydroxy-3-phenyl-propanenitrile
3-Hydroxy-3-phenylpropanenitrile [ACD/IUPAC Name]
3-Methyl-1-(2-pyridyl)-1-butylamine
More...

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

Density: 1.0±0.1 g/cm3
Boiling Point: 184.0±9.0 °C at 760 mmHg
Vapour Pressure: 0.7±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.0±3.0 kJ/mol
Flash Point: 66.9±15.9 °C
Index of Refraction: 1.414
Molar Refractivity: 36.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.93
ACD/LogD (pH 5.5): 1.23
ACD/BCF (pH 5.5): 5.09
ACD/KOC (pH 5.5): 111.59
ACD/LogD (pH 7.4): 1.23
ACD/BCF (pH 7.4): 5.09
ACD/KOC (pH 7.4): 111.59
Polar Surface Area: 43 Å2
Polarizability: 14.4±0.5 10-24cm3
Surface Tension: 29.4±3.0 dyne/cm
Molar Volume: 145.1±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) =  0.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  177.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -18.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.09  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.366e+004
       log Kow used: 0.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14929 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.63E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.143E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.44  (KowWin est)
  Log Kaw used:  -4.176  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.616
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8531
   Biowin2 (Non-Linear Model)     :   0.9936
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0208  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8687  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6269
   Biowin6 (MITI Non-Linear Model):   0.7681
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6294
 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):  132 Pa (0.993 mm Hg)
  Log Koa (Koawin est  ): 4.616
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.27E-008 
       Octanol/air (Koa) model:  1.01E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.18E-007 
       Mackay model           :  1.81E-006 
       Octanol/air (Koa) model:  8.11E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.9798 E-12 cm3/molecule-sec
      Half-Life =     1.191 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.293 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.32E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: 0.44 (estimated)

 Volatilization from Water:
    Henry LC:  1.63E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      432.5  hours   (18.02 days)
    Half-Life from Model Lake :       4819  hours   (200.8 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.09  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.82            28.6         1000       
   Water     45.7            360          1000       
   Soil      51.4            720          1000       
   Sediment  0.0857          3.24e+003    0          
     Persistence Time: 358 hr

Click to predict properties on the Chemicalize site


Advertisement