ChemSpider 2D Image | Ethyl 2-methyl-3,4-pentadienoate | C8H12O2

Ethyl 2-methyl-3,4-pentadienoate

  • Molecular FormulaC8H12O2
  • Average mass140.180 Da
  • Monoisotopic mass140.083725 Da
  • ChemSpider ID55993

More details:






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

262-278-1 [EINECS]
2-Méthyl-3,4-pentadiénoate d'éthyle [French] [ACD/IUPAC Name]
3,4-Pentadienoic acid, 2-methyl-, ethyl ester [ACD/Index Name]
60523-21-9 [RN]
Ethyl 2-methyl-3,4-pentadienoate [ACD/IUPAC Name]
Ethyl 2-methylpenta-3,4-dienoate
Ethyl-2-methyl-3,4-pentadienoat [German] [ACD/IUPAC Name]
2-Methyl-3,4-pentadienoic acid, ethyl ester
3,4-Pentadienoic acid,2-methyl-, ethyl ester
berry pentadienoate
More...

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

UNII:ZBL6PWV9J9 [DBID]
ZBL6PWV9J9 [DBID]
BRN 1926000 [DBID]
FEMA No. 3678 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 172.6±10.0 °C at 760 mmHg
Vapour Pressure: 1.3±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.9±3.0 kJ/mol
Flash Point: 69.3±17.4 °C
Index of Refraction: 1.426
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: 2.02
ACD/LogD (pH 5.5): 2.25
ACD/BCF (pH 5.5): 30.19
ACD/KOC (pH 5.5): 398.92
ACD/LogD (pH 7.4): 2.25
ACD/BCF (pH 7.4): 30.19
ACD/KOC (pH 7.4): 398.92
Polar Surface Area: 26 Å2
Polarizability: 16.1±0.5 10-24cm3
Surface Tension: 16.7±3.0 dyne/cm
Molar Volume: 158.2±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) =  2.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  157.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -41.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.87  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  599.2
       log Kow used: 2.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1136.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.06E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.835E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.51  (KowWin est)
  Log Kaw used:  -1.780  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.290
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8550
   Biowin2 (Non-Linear Model)     :   0.9939
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0296  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8744  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6570
   Biowin6 (MITI Non-Linear Model):   0.7988
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4884
 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):  348 Pa (2.61 mm Hg)
  Log Koa (Koawin est  ): 4.290
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.62E-009 
       Octanol/air (Koa) model:  4.79E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.11E-007 
       Mackay model           :  6.9E-007 
       Octanol/air (Koa) model:  3.83E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.4304 E-12 cm3/molecule-sec
      Half-Life =     0.320 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.839 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.097500 E-17 cm3/molecule-sec
      Half-Life =    11.754 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 5.01E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  28.03
      Log Koc:  1.448 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.180E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.862  years  
  Kb Half-Life at pH 7:      18.616  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.234 (BCF = 17.12)
       log Kow used: 2.51 (estimated)

 Volatilization from Water:
    Henry LC:  0.000406 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.916  hours
    Half-Life from Model Lake :      131.1  hours   (5.462 days)

 Removal In Wastewater Treatment:
    Total removal:              18.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.70  percent
    Total to Air:               15.24  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.8             7.47         1000       
   Water     25.8            360          1000       
   Soil      72.3            720          1000       
   Sediment  0.182           3.24e+003    0          
     Persistence Time: 303 hr


 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  157.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -41.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.87  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  599.2
       log Kow used: 2.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1136.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.06E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.835E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.51  (KowWin est)
  Log Kaw used:  -1.780  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.290
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8550
   Biowin2 (Non-Linear Model)     :   0.9939
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0296  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8744  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6570
   Biowin6 (MITI Non-Linear Model):   0.7988
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4884
 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):  348 Pa (2.61 mm Hg)
  Log Koa (Koawin est  ): 4.290
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.62E-009 
       Octanol/air (Koa) model:  4.79E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.11E-007 
       Mackay model           :  6.9E-007 
       Octanol/air (Koa) model:  3.83E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.4304 E-12 cm3/molecule-sec
      Half-Life =     0.320 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.839 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.097500 E-17 cm3/molecule-sec
      Half-Life =    11.754 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 5.01E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  28.03
      Log Koc:  1.448 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.180E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.862  years  
  Kb Half-Life at pH 7:      18.616  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.234 (BCF = 17.12)
       log Kow used: 2.51 (estimated)

 Volatilization from Water:
    Henry LC:  0.000406 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.916  hours
    Half-Life from Model Lake :      131.1  hours   (5.462 days)

 Removal In Wastewater Treatment:
    Total removal:              18.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.70  percent
    Total to Air:               15.24  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.8             7.47         1000       
   Water     25.8            360          1000       
   Soil      72.3            720          1000       
   Sediment  0.182           3.24e+003    0          
     Persistence Time: 303 hr




                    

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