ChemSpider 2D Image | Methyl 3,3-dimethyl-4-pentenoate | C8H14O2

Methyl 3,3-dimethyl-4-pentenoate

  • Molecular FormulaC8H14O2
  • Average mass142.196 Da
  • Monoisotopic mass142.099380 Da
  • ChemSpider ID102270

More details:

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

264-431-8 [EINECS]
3,3-Diméthyl-4-penténoate de méthyle [French] [ACD/IUPAC Name]
3,3-DiMethyl-4-Pentenoic acid Methyl ester
4-Pentenoic acid, 3,3-dimethyl-, methyl ester [ACD/Index Name]
Methyl 3,3-dimethyl-4-pentenoate [ACD/IUPAC Name]
Methyl 3,3-dimethylpent-4-enoate
Methyl-3,3-dimethyl-4-pentenoat [German] [ACD/IUPAC Name]
3,3-Dimethyl-4-pentenoic acid, methyl ester
3,3-dimethylpent-4-enoic acid methyl ester

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


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

Density: 0.9±0.1 g/cm3
Boiling Point: 136.3±9.0 °C at 760 mmHg
Vapour Pressure: 7.4±0.3 mmHg at 25°C
Enthalpy of Vaporization: 37.4±3.0 kJ/mol
Flash Point: 41.7±0.0 °C
Index of Refraction: 1.423
Molar Refractivity: 40.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.15
ACD/LogD (pH 5.5): 2.49
ACD/BCF (pH 5.5): 45.86
ACD/KOC (pH 5.5): 538.13
ACD/LogD (pH 7.4): 2.49
ACD/BCF (pH 7.4): 45.86
ACD/KOC (pH 7.4): 538.13
Polar Surface Area: 26 Å2
Polarizability: 16.1±0.5 10-24cm3
Surface Tension: 25.9±3.0 dyne/cm
Molar Volume: 159.2±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) =  2.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  146.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -39.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.66  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  512.2
       log Kow used: 2.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1138.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.39E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.702E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.58  (KowWin est)
  Log Kaw used:  -1.657  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.237
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6701
   Biowin2 (Non-Linear Model)     :   0.9660
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8130  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7181  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7697
   Biowin6 (MITI Non-Linear Model):   0.8628
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2404
 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):  569 Pa (4.27 mm Hg)
  Log Koa (Koawin est  ): 4.237
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.27E-009 
       Octanol/air (Koa) model:  4.24E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.9E-007 
       Mackay model           :  4.22E-007 
       Octanol/air (Koa) model:  3.39E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.2083 E-12 cm3/molecule-sec
      Half-Life =     0.393 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.717 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 3.06E-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 = 1.287 (BCF = 19.38)
       log Kow used: 2.58 (estimated)

 Volatilization from Water:
    Henry LC:  0.000539 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.512  hours
    Half-Life from Model Lake :      127.4  hours   (5.308 days)

 Removal In Wastewater Treatment:
    Total removal:              21.71  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.83  percent
    Total to Air:               18.79  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.24            8.9          1000       
   Water     25.5            360          1000       
   Soil      72              720          1000       
   Sediment  0.203           3.24e+003    0          
     Persistence Time: 293 hr


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