ChemSpider 2D Image | Ethyl (3E)-3-pentenoate | C7H12O2

Ethyl (3E)-3-pentenoate

  • Molecular FormulaC7H12O2
  • Average mass128.169 Da
  • Monoisotopic mass128.083725 Da
  • ChemSpider ID4575815

  • Double-bond stereo - Double-bond stereo

More details:

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

(3E)-3-Penténoate d'éthyle [French] [ACD/IUPAC Name]
(E)-3-Pentenoic acid ethyl ester
3724-66-1 [RN]
3-Pentenoic acid, ethyl ester, (3E)- [ACD/Index Name]
Ethyl (3E)-3-pentenoate [ACD/IUPAC Name]
Ethyl-(3E)-3-pentenoat [German] [ACD/IUPAC Name]
(Z)-3-Pentenoic acid ethyl ester
27829-70-5 [RN]
3-pentenoic acid, ethyl ester
ETHYL (3E)-PENT-3-ENOATE

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.9±0.1 g/cm3
Boiling Point: 145.8±9.0 °C at 760 mmHg
Vapour Pressure: 4.8±0.3 mmHg at 25°C
Enthalpy of Vaporization: 38.3±3.0 kJ/mol
Flash Point: 55.7±17.1 °C
Index of Refraction: 1.428
Molar Refractivity: 36.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.06
ACD/LogD (pH 5.5): 2.01
ACD/BCF (pH 5.5): 19.98
ACD/KOC (pH 5.5): 296.90
ACD/LogD (pH 7.4): 2.01
ACD/BCF (pH 7.4): 19.98
ACD/KOC (pH 7.4): 296.90
Polar Surface Area: 26 Å2
Polarizability: 14.4±0.5 10-24cm3
Surface Tension: 27.3±3.0 dyne/cm
Molar Volume: 141.2±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) =  2.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  155.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -45.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.15  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1439
       log Kow used: 2.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3068.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.79E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.692E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.12  (KowWin est)
  Log Kaw used:  -1.708  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.828
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9691
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3545  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1608  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7866
   Biowin6 (MITI Non-Linear Model):   0.9026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4360
 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):  384 Pa (2.88 mm Hg)
  Log Koa (Koawin est  ): 3.828
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.81E-009 
       Octanol/air (Koa) model:  1.65E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.82E-007 
       Mackay model           :  6.25E-007 
       Octanol/air (Koa) model:  1.32E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.4872 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  66.0872 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.195 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.942 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 4.54E-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 :  1.967E-001  L/mol-sec
  Kb Half-Life at pH 8:      40.783  days   
  Kb Half-Life at pH 7:       1.117  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.934 (BCF = 8.597)
       log Kow used: 2.12 (estimated)

 Volatilization from Water:
    Henry LC:  0.000479 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.539  hours
    Half-Life from Model Lake :      122.6  hours   (5.109 days)

 Removal In Wastewater Treatment:
    Total removal:              19.46  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     1.97  percent
    Total to Air:               17.40  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.678           1.43         1000       
   Water     34.8            208          1000       
   Soil      64.4            416          1000       
   Sediment  0.126           1.87e+003    0          
     Persistence Time: 168 hr

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