ChemSpider 2D Image | Ethyl 2-methyl 4-pentenoate | C8H14O2

Ethyl 2-methyl 4-pentenoate

  • Molecular FormulaC8H14O2
  • Average mass142.196 Da
  • Monoisotopic mass142.099380 Da
  • ChemSpider ID55870

More details:

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

2-Méthyl-4-penténoate d'éthyle [French] [ACD/IUPAC Name]
4-Pentenoic acid, 2-methyl-, ethyl ester [ACD/Index Name]
Ethyl 2-methyl 4-pentenoate
Ethyl 2-methyl-4-pentenoate [ACD/IUPAC Name]
Ethyl 2-methylpent-4-enoate
Ethyl-2-methyl-4-pentenoat [German] [ACD/IUPAC Name]
105999-68-6 [RN]
258-520-0 [EINECS]
2-Methyl-4-pentenoic acid ethyl ester

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

FEMA No. 3489 [DBID]
MFCD00010235 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 154.0±0.0 °C at 760 mmHg
Vapour Pressure: 3.2±0.2 mmHg at 25°C
Enthalpy of Vaporization: 39.1±3.0 kJ/mol
Flash Point: 40.6±0.0 °C
Index of Refraction: 1.422
Molar Refractivity: 40.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.33
ACD/LogD (pH 5.5): 2.76
ACD/BCF (pH 5.5): 73.71
ACD/KOC (pH 5.5): 755.74
ACD/LogD (pH 7.4): 2.76
ACD/BCF (pH 7.4): 73.71
ACD/KOC (pH 7.4): 755.74
Polar Surface Area: 26 Å2
Polarizability: 16.1±0.5 10-24cm3
Surface Tension: 26.4±3.0 dyne/cm
Molar Volume: 159.5±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) =  2.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  155.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -45.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.11  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  475.7
       log Kow used: 2.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  774.96 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:   3.08E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.223E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.62  (KowWin est)
  Log Kaw used:  -1.657  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.277
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8540
   Biowin2 (Non-Linear Model)     :   0.9938
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0251  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8715  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7004
   Biowin6 (MITI Non-Linear Model):   0.8520
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5144
 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):  379 Pa (2.84 mm Hg)
  Log Koa (Koawin est  ): 4.277
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.92E-009 
       Octanol/air (Koa) model:  4.65E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.86E-007 
       Mackay model           :  6.34E-007 
       Octanol/air (Koa) model:  3.72E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.0175 E-12 cm3/molecule-sec
      Half-Life =     0.356 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.276 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 4.6E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  66.63
      Log Koc:  1.824 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.371E-002  L/mol-sec
  Kb Half-Life at pH 8:     183.520  days   
  Kb Half-Life at pH 7:       5.024  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.316 (BCF = 20.72)
       log Kow used: 2.62 (estimated)

 Volatilization from Water:
    Henry LC:  0.000308 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      3.484  hours
    Half-Life from Model Lake :        138  hours   (5.75 days)

 Removal In Wastewater Treatment:
    Total removal:              15.46  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.11  percent
    Total to Air:               12.26  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.26            6.23         1000       
   Water     23.8            360          1000       
   Soil      74.7            720          1000       
   Sediment  0.202           3.24e+003    0          
     Persistence Time: 339 hr


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