ChemSpider 2D Image | Ethyl 4-pentenoate | C7H12O2

Ethyl 4-pentenoate

  • Molecular FormulaC7H12O2
  • Average mass128.169 Da
  • Monoisotopic mass128.083725 Da
  • ChemSpider ID67356

More details:






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

1968-40-7 [RN]
217-818-0 [EINECS]
4-Penténoate d'éthyle [French] [ACD/IUPAC Name]
4-Pentenoic acid, ethyl ester [ACD/Index Name]
Ethyl 4-pentenoate [ACD/IUPAC Name]
Ethyl pent-4-enoate
Ethyl-4-pentenoat [German] [ACD/IUPAC Name]
MFCD00036562 [MDL number]
[1968-40-7]
4-Ethoxycarbonylbut-1-ene
More...

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

210UM0F8JP [DBID]
AI3-37200 [DBID]
UNII:210UM0F8JP [DBID]
UNII-210UM0F8JP [DBID]
ZINC01995085 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 122.8±9.0 °C at 760 mmHg
Vapour Pressure: 13.7±0.2 mmHg at 25°C
Enthalpy of Vaporization: 36.1±3.0 kJ/mol
Flash Point: 33.7±14.5 °C
Index of Refraction: 1.418
Molar Refractivity: 36.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.99
ACD/LogD (pH 5.5): 2.18
ACD/BCF (pH 5.5): 26.67
ACD/KOC (pH 5.5): 365.07
ACD/LogD (pH 7.4): 2.18
ACD/BCF (pH 7.4): 26.67
ACD/KOC (pH 7.4): 365.07
Polar Surface Area: 26 Å2
Polarizability: 14.3±0.5 10-24cm3
Surface Tension: 26.7±3.0 dyne/cm
Molar Volume: 142.7±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) =  2.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  146.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -45.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.67  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1233
       log Kow used: 2.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1435.3 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:   1.41E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.387E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.20  (KowWin est)
  Log Kaw used:  -1.780  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.980
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8607
   Biowin2 (Non-Linear Model)     :   0.9949
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0561  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8918  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8418
   Biowin6 (MITI Non-Linear Model):   0.9349
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7858
 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):  571 Pa (4.28 mm Hg)
  Log Koa (Koawin est  ): 3.980
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.26E-009 
       Octanol/air (Koa) model:  2.34E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.9E-007 
       Mackay model           :  4.21E-007 
       Octanol/air (Koa) model:  1.88E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.4666 E-12 cm3/molecule-sec
      Half-Life =     0.363 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.356 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): 3.05E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  40.3
      Log Koc:  1.605 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.860E-002  L/mol-sec
  Kb Half-Life at pH 8:     165.075  days   
  Kb Half-Life at pH 7:       4.520  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.995 (BCF = 9.882)
       log Kow used: 2.20 (estimated)

 Volatilization from Water:
    Henry LC:  0.000141 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      5.856  hours
    Half-Life from Model Lake :      158.8  hours   (6.617 days)

 Removal In Wastewater Treatment:
    Total removal:               8.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.26  percent
    Total to Air:                6.54  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.25            6.31         1000       
   Water     28.6            360          1000       
   Soil      70              720          1000       
   Sediment  0.129           3.24e+003    0          
     Persistence Time: 333 hr




                    

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