ChemSpider 2D Image | (4E)-ethyl 4-decenoate | C12H22O2

(4E)-ethyl 4-decenoate

  • Molecular FormulaC12H22O2
  • Average mass198.302 Da
  • Monoisotopic mass198.161987 Da
  • ChemSpider ID4515095
  • Double-bond stereo - Double-bond stereo


More details:






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

(4E)-4-Décénoate d'éthyle [French] [ACD/IUPAC Name]
(4E)-ethyl 4-decenoate
278-509-4 [EINECS]
4-Decenoic acid, ethyl ester [ACD/Index Name]
4-Decenoic acid, ethyl ester, (4E)- [ACD/Index Name]
76649-16-6 [RN]
Ethyl (4E)-4-decenoate [ACD/IUPAC Name]
Ethyl (4E)-dec-4-enoate
ETHYL 4-DECENOATE, (4E)-
Ethyl trans-4-Decenoate
More...

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

3I89X5937N [DBID]
FEMA No. 3642 [DBID]
UNII:3I89X5937N [DBID]
UNII-3I89X5937N [DBID]
ZINC02040376 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 236.8±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.4±3.0 kJ/mol
Flash Point: 73.1±17.1 °C
Index of Refraction: 1.444
Molar Refractivity: 59.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.63
ACD/LogD (pH 5.5): 4.31
ACD/BCF (pH 5.5): 1118.02
ACD/KOC (pH 5.5): 5292.75
ACD/LogD (pH 7.4): 4.31
ACD/BCF (pH 7.4): 1118.02
ACD/KOC (pH 7.4): 5292.75
Polar Surface Area: 26 Å2
Polarizability: 23.6±0.5 10-24cm3
Surface Tension: 29.5±3.0 dyne/cm
Molar Volume: 223.7±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) =  4.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  253.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  11.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0231  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.496
       log Kow used: 4.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.8045 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.98E-003  atm-m3/mole
   Group Method:   6.58E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.097E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.58  (KowWin est)
  Log Kaw used:  -1.092  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.672
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9357
   Biowin2 (Non-Linear Model)     :   0.9978
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1995  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0597  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8250
   Biowin6 (MITI Non-Linear Model):   0.9129
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5659
 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):  3.03 Pa (0.0227 mm Hg)
  Log Koa (Koawin est  ): 5.672
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.91E-007 
       Octanol/air (Koa) model:  1.15E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.58E-005 
       Mackay model           :  7.93E-005 
       Octanol/air (Koa) model:  9.23E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.8577 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  72.4576 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.979 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.771 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): 5.75E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  860.1
      Log Koc:  2.935 

 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 = 2.825 (BCF = 668.4)
       log Kow used: 4.58 (estimated)

 Volatilization from Water:
    Henry LC:  0.000658 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       2.69  hours
    Half-Life from Model Lake :      147.4  hours   (6.143 days)

 Removal In Wastewater Treatment:
    Total removal:              65.59  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    56.29  percent
    Total to Air:                8.80  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.201           1.38         1000       
   Water     15.6            360          1000       
   Soil      77.1            720          1000       
   Sediment  7.11            3.24e+003    0          
     Persistence Time: 445 hr




                    

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