ChemSpider 2D Image | Ethyl 4,7-octadienoate | C10H16O2

Ethyl 4,7-octadienoate

  • Molecular FormulaC10H16O2
  • Average mass168.233 Da
  • Monoisotopic mass168.115036 Da
  • ChemSpider ID4509629

  • Double-bond stereo - Double-bond stereo

More details:

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

(4E)-4,7-Octadiénoate d'éthyle [French] [ACD/IUPAC Name]
4,7-Octadienoic acid, ethyl ester [ACD/Index Name]
4,7-Octadienoic acid, ethyl ester, (4E)- [ACD/Index Name]
Ethyl (4E)-4,7-octadienoate [ACD/IUPAC Name]
Ethyl 4,7-octadienoate [ACD/IUPAC Name]
Ethyl-(4E)-4,7-octadienoat [German] [ACD/IUPAC Name]
4,7-Octadienoic acid, ethyl ester, (Z)- [ACD/Index Name]
69925-33-3 [RN]
72276-09-6 [RN]
ethyl (4E)-octa-4,7-dienoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

FEMA No. 3682 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography

    • Retention Index (Normal Alkane):

      1159 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 250 C; End time: 30 min; CAS no: 72276096; Active phase: DB-1; Carrier gas: He; Phase thickness: 1.0 um; Data type: Normal alkane RI; Authors: Peppard, T.L., Volatile flavor constituents of Monstera deliciosa, J. Agric. Food Chem., 40(2), 1992, 257-262.) NIST Spectra nist ri

    • Retention Index (Linear):

      1490 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; Heat rate: 1 K/min; Start T: 50 C; End T: 160 C; Start time: 10 min; CAS no: 72276096; Active phase: Carbowax 20M; Carrier gas: He; Data type: Linear RI; Authors: Chen, C.-C.; Kuo, M.-C.; Hwang, L.S.; Wu, J.S.-B.; Wu, C.-M., Headspace components of passion fruit juice, J. Agric. Food Chem., 30, 1982, 1211-1215.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 204.8±19.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.1±3.0 kJ/mol
Flash Point: 73.2±19.9 °C
Index of Refraction: 1.450
Molar Refractivity: 49.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.06
ACD/LogD (pH 5.5): 3.18
ACD/BCF (pH 5.5): 152.71
ACD/KOC (pH 5.5): 1272.95
ACD/LogD (pH 7.4): 3.18
ACD/BCF (pH 7.4): 152.71
ACD/KOC (pH 7.4): 1272.95
Polar Surface Area: 26 Å2
Polarizability: 19.8±0.5 10-24cm3
Surface Tension: 28.9±3.0 dyne/cm
Molar Volume: 185.8±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) =  3.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  215.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -11.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.167  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  69.63
       log Kow used: 3.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  102.06 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.35E-004  atm-m3/mole
   Group Method:   1.04E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.309E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.46  (KowWin est)
  Log Kaw used:  -1.467  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.927
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8416
   Biowin2 (Non-Linear Model)     :   0.9910
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9676  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8340  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7844
   Biowin6 (MITI Non-Linear Model):   0.8803
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6647
 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):  20.7 Pa (0.155 mm Hg)
  Log Koa (Koawin est  ): 4.927
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.45E-007 
       Octanol/air (Koa) model:  2.07E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.24E-006 
       Mackay model           :  1.16E-005 
       Octanol/air (Koa) model:  1.66E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  86.8006 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  94.4006 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.479 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.360 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.200000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    21.200001 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.937 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.297 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 8.43E-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 = 1.964 (BCF = 91.99)
       log Kow used: 3.46 (estimated)

 Volatilization from Water:
    Henry LC:  0.000104 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      8.626  hours
    Half-Life from Model Lake :      202.9  hours   (8.452 days)

 Removal In Wastewater Treatment:
    Total removal:              16.35  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.69  percent
    Total to Air:                4.50  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.156           1.17         1000       
   Water     21.1            360          1000       
   Soil      77.9            720          1000       
   Sediment  0.864           3.24e+003    0          
     Persistence Time: 433 hr

Click to predict properties on the Chemicalize site


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