ChemSpider 2D Image | ethylhexyl methoxycinnamate | C18H26O3

ethylhexyl methoxycinnamate

  • Molecular FormulaC18H26O3
  • Average mass290.397 Da
  • Monoisotopic mass290.188202 Da
  • ChemSpider ID21377419
  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-(2-Méthoxyphényl)acrylate de 3-octanyle [French] [ACD/IUPAC Name]
2-Propenoic acid, 3-(2-methoxyphenyl)-, 1-ethylhexyl ester, (2E)- [ACD/Index Name]
3-Octanyl (2E)-3-(2-methoxyphenyl)acrylate [ACD/IUPAC Name]
3-Octanyl-(2E)-3-(2-methoxyphenyl)acrylat [German] [ACD/IUPAC Name]
ethylhexyl methoxycinnamate

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

Density: 1.0±0.1 g/cm3
Boiling Point: 395.1±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.5±3.0 kJ/mol
Flash Point: 166.8±15.5 °C
Index of Refraction: 1.515
Molar Refractivity: 87.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 5.72
ACD/LogD (pH 5.5): 5.28
ACD/BCF (pH 5.5): 6023.04
ACD/KOC (pH 5.5): 17667.85
ACD/LogD (pH 7.4): 5.28
ACD/BCF (pH 7.4): 6023.04
ACD/KOC (pH 7.4): 17667.85
Polar Surface Area: 36 Å2
Polarizability: 34.7±0.5 10-24cm3
Surface Tension: 35.2±3.0 dyne/cm
Molar Volume: 290.3±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) =  5.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  360.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  99.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.38E-005  (Modified Grain method)
    Subcooled liquid VP: 7.41E-005 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):  0.1548
       log Kow used: 5.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.1432 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.78E-006  atm-m3/mole
   Group Method:   1.17E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.406E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.80  (KowWin est)
  Log Kaw used:  -4.138  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.938
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0238
   Biowin2 (Non-Linear Model)     :   0.9991
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9378  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0039  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6300
   Biowin6 (MITI Non-Linear Model):   0.6352
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0648
 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):  0.00988 Pa (7.41E-005 mm Hg)
  Log Koa (Koawin est  ): 9.938
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000304 
       Octanol/air (Koa) model:  0.00213 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0108 
       Mackay model           :  0.0237 
       Octanol/air (Koa) model:  0.145 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.3541 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  55.0141 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.452 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.333 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): 0.0173 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.254E+004
      Log Koc:  4.098 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.877E-003  L/mol-sec
  Kb Half-Life at pH 8:       7.633  years  
  Kb Half-Life at pH 7:      76.329  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.768 (BCF = 5856)
       log Kow used: 5.80 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      87.02  hours   (3.626 days)
    Half-Life from Model Lake :       1092  hours   (45.51 days)

 Removal In Wastewater Treatment:
    Total removal:              91.08  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.30  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       0.223           4.13         1000       
   Water     9.22            360          1000       
   Soil      40.9            720          1000       
   Sediment  49.7            3.24e+003    0          
     Persistence Time: 850 hr


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