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
3-ethoxy-4-prop-2-ynoxybenzaldehyde
3-ethoxy-4-prop-2-ynoxy-benzaldehyde
MFCD05149164
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:
       Esters

 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

    Click to predict properties on the Chemicalize site


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