ChemSpider 2D Image | 2-ethylhexyl cinnamate | C17H24O2

2-ethylhexyl cinnamate

  • Molecular FormulaC17H24O2
  • Average mass260.371 Da
  • Monoisotopic mass260.177643 Da
  • ChemSpider ID5020868

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-Phénylacrylate de 2-éthylhexyle [French] [ACD/IUPAC Name]
16397-78-7 [RN]
240-448-6 [EINECS]
2-Ethylhexyl (2E)-3-phenylacrylate [ACD/IUPAC Name]
2-ethylhexyl cinnamate
2-Ethylhexyl-(2E)-3-phenylacrylat [German] [ACD/IUPAC Name]
2-Propenoic acid, 3-phenyl-, 2-ethylhexyl ester, (2E)- [ACD/Index Name]
16699-34-6 [RN]
2-ETHYLHEXYL (2E)-3-PHENYLPROP-2-ENOATE
2-ETHYLHEXYL 3-PHENYLPROP-2-ENOATE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

437174_ALDRICH [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 360.3±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.6±3.0 kJ/mol
Flash Point: 188.9±10.4 °C
Index of Refraction: 1.520
Molar Refractivity: 80.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.71
ACD/LogD (pH 5.5): 4.95
ACD/BCF (pH 5.5): 3403.82
ACD/KOC (pH 5.5): 11742.92
ACD/LogD (pH 7.4): 4.95
ACD/BCF (pH 7.4): 3403.82
ACD/KOC (pH 7.4): 11742.92
Polar Surface Area: 26 Å2
Polarizability: 32.1±0.5 10-24cm3
Surface Tension: 35.6±3.0 dyne/cm
Molar Volume: 266.3±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) =  5.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  336.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  69.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000103  (Modified Grain method)
    Subcooled liquid VP: 0.000274 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.2692
       log Kow used: 5.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.27286 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.01E-005  atm-m3/mole
   Group Method:   1.04E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.311E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.72  (KowWin est)
  Log Kaw used:  -2.910  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.630
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0343
   Biowin2 (Non-Linear Model)     :   0.9991
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0843  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9750  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5319
   Biowin6 (MITI Non-Linear Model):   0.5497
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0891
 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):  0.0365 Pa (0.000274 mm Hg)
  Log Koa (Koawin est  ): 8.630
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.21E-005 
       Octanol/air (Koa) model:  0.000105 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00296 
       Mackay model           :  0.00653 
       Octanol/air (Koa) model:  0.00831 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.4796 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  35.1396 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    3.952 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    3.653 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.00474 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.726E+004
      Log Koc:  4.237 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.176E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.556  years  
  Kb Half-Life at pH 7:      35.562  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.705 (BCF = 5074)
       log Kow used: 5.72 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      92.49  hours   (3.854 days)
    Half-Life from Model Lake :       1144  hours   (47.68 days)

 Removal In Wastewater Treatment:
    Total removal:              90.50  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.72  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.333           6.07         1000       
   Water     9.99            360          1000       
   Soil      42.5            720          1000       
   Sediment  47.1            3.24e+003    0          
     Persistence Time: 816 hr

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