ChemSpider 2D Image | methyl 3,3-dimethylpentanoate | C8H16O2

methyl 3,3-dimethylpentanoate

  • Molecular FormulaC8H16O2
  • Average mass144.211 Da
  • Monoisotopic mass144.115036 Da
  • ChemSpider ID2986403

More details:

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

3,3-Diméthylpentanoate de méthyle [French] [ACD/IUPAC Name]
methyl 3,3-dimethylpentanoate [ACD/IUPAC Name]
Methyl-3,3-dimethylpentanoat [German] [ACD/IUPAC Name]
Pentanoic acid, 3,3-dimethyl-, methyl ester [ACD/Index Name]
101186-01-0 [RN]
3,3-dimethylpentanoic acid methyl ester
Valeric acid, 3,3-dimethyl-, methyl ester

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 143.6±8.0 °C at 760 mmHg
    Vapour Pressure: 5.3±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 38.1±3.0 kJ/mol
    Flash Point: 39.1±9.7 °C
    Index of Refraction: 1.412
    Molar Refractivity: 40.9±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.47
    ACD/LogD (pH 5.5): 2.71
    ACD/BCF (pH 5.5): 67.70
    ACD/KOC (pH 5.5): 711.15
    ACD/LogD (pH 7.4): 2.71
    ACD/BCF (pH 7.4): 67.70
    ACD/KOC (pH 7.4): 711.15
    Polar Surface Area: 26 Å2
    Polarizability: 16.2±0.5 10-24cm3
    Surface Tension: 25.9±3.0 dyne/cm
    Molar Volume: 164.1±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) =  2.72
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  148.39  (Adapted Stein & Brown method)
        Melting Pt (deg C):  -37.75  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  4.32  (Mean VP of Antoine & Grain methods)
     Water Solubility Estimate from Log Kow (WSKOW v1.41):
        Water Solubility at 25 deg C (mg/L):  384
           log Kow used: 2.72 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1115.6 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   7.23E-004  atm-m3/mole
       Group Method:   7.92E-004  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  2.135E-003 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.72  (KowWin est)
      Log Kaw used:  -1.529  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  4.249
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6691
       Biowin2 (Non-Linear Model)     :   0.9650
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.8086  (weeks       )
       Biowin4 (Primary Survey Model) :   3.7152  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.7949
       Biowin6 (MITI Non-Linear Model):   0.8951
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.4074
     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):  527 Pa (3.95 mm Hg)
      Log Koa (Koawin est  ): 4.249
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  5.7E-009 
           Octanol/air (Koa) model:  4.36E-009 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  2.06E-007 
           Mackay model           :  4.56E-007 
           Octanol/air (Koa) model:  3.48E-007 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =   2.2244 E-12 cm3/molecule-sec
          Half-Life =     4.808 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    57.702 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 3.31E-007 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  51.93
          Log Koc:  1.715 
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  4.049E-003  L/mol-sec
      Kb Half-Life at pH 8:       5.424  years  
      Kb Half-Life at pH 7:      54.237  years  
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 1.392 (BCF = 24.69)
           log Kow used: 2.72 (estimated)
     Volatilization from Water:
        Henry LC:  0.000792 atm-m3/mole  (estimated by Group SAR Method)
        Half-Life from Model River:      2.113  hours
        Half-Life from Model Lake :      123.8  hours   (5.156 days)
     Removal In Wastewater Treatment:
        Total removal:              27.85  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     3.20  percent
        Total to Air:               24.56  percent
          (using 10000 hr Bio P,A,S)
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       11.6            115          1000       
       Water     22.6            360          1000       
       Soil      65.5            720          1000       
       Sediment  0.228           3.24e+003    0          
         Persistence Time: 317 hr

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