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ChemSpider 2D Image | Ethyl cis-4-octenoate | C10H18O2

Ethyl cis-4-octenoate

  • Molecular FormulaC10H18O2
  • Average mass170.249 Da
  • Monoisotopic mass170.130676 Da
  • ChemSpider ID4509601
  • Double-bond stereo - Double-bond stereo


More details:






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

(4Z)-4-Octénoate d'éthyle [French] [ACD/IUPAC Name]
(4Z)-ethyl 4-octenoate
252-065-1 [EINECS]
34495-71-1 [RN]
4-Octenoic acid, ethyl ester, (4Z)- [ACD/Index Name]
4-Octenoic acid, ethyl ester, (Z)-
4U3VO2 &&cis or Z Form [WLN]
cis-Oct-4-enoic acid ethyl ester
Ethyl (4Z)-4-octenoate [ACD/IUPAC Name]
Ethyl (4Z)-oct-4-enoate
More...

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

EI52D4C073 [DBID]
FEMA No. 3344 [DBID]
UNII:EI52D4C073 [DBID]
UNII-EI52D4C073 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 195.9±9.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.2±3.0 kJ/mol
Flash Point: 63.6±17.1 °C
Index of Refraction: 1.440
Molar Refractivity: 50.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.57
ACD/LogD (pH 5.5): 3.19
ACD/BCF (pH 5.5): 155.95
ACD/KOC (pH 5.5): 1292.23
ACD/LogD (pH 7.4): 3.19
ACD/BCF (pH 7.4): 155.95
ACD/KOC (pH 7.4): 1292.23
Polar Surface Area: 26 Å2
Polarizability: 19.9±0.5 10-24cm3
Surface Tension: 28.8±3.0 dyne/cm
Molar Volume: 190.7±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) =  3.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  216.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -10.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.156  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  52.1
       log Kow used: 3.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  99.821 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.12E-003  atm-m3/mole
   Group Method:   3.30E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.707E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.60  (KowWin est)
  Log Kaw used:  -1.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.939
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9491
   Biowin2 (Non-Linear Model)     :   0.9985
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2615  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1001  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8097
   Biowin6 (MITI Non-Linear Model):   0.9089
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5140
 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):  19.2 Pa (0.144 mm Hg)
  Log Koa (Koawin est  ): 4.939
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.56E-007 
       Octanol/air (Koa) model:  2.13E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.64E-006 
       Mackay model           :  1.25E-005 
       Octanol/air (Koa) model:  1.71E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.0316 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  69.6316 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.069 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.843 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): 9.07E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  252.8
      Log Koc:  2.403 

 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 = 2.069 (BCF = 117.2)
       log Kow used: 3.60 (estimated)

 Volatilization from Water:
    Henry LC:  0.00033 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      3.646  hours
    Half-Life from Model Lake :      149.2  hours   (6.216 days)

 Removal In Wastewater Treatment:
    Total removal:              25.86  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    14.41  percent
    Total to Air:               11.26  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.327           1.4          1000       
   Water     22.6            208          1000       
   Soil      76.2            416          1000       
   Sediment  0.824           1.87e+003    0          
     Persistence Time: 256 hr




                    

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