ChemSpider 2D Image | GE0405000 | C17H16O2

GE0405000

  • Molecular FormulaC17H16O2
  • Average mass252.308 Da
  • Monoisotopic mass252.115036 Da
  • ChemSpider ID4520510
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-3-Phénylacrylate de 2-phényléthyle [French] [ACD/IUPAC Name]
203-120-3 [EINECS]
2-Phenylethyl (2E)-3-phenylacrylate [ACD/IUPAC Name]
2-Phenylethyl-(2E)-3-phenylacrylat [German] [ACD/IUPAC Name]
2-Propenoic acid, 3-phenyl-, 2-phenylethyl ester, (2E)- [ACD/Index Name]
Benzyl carbinyl cinnamate
GE0405000
MFCD00022050
Phenethyl cinnamate
β-Phenethyl cinnamate
More...

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

2863 [DBID]
EY056ZZ9MG [DBID]
AI3-01026 [DBID]
FEMA No. 2863 [DBID]
NSC 16962 [DBID]
NSC16962 [DBID]
UNII:EY056ZZ9MG [DBID]
UNII-EY056ZZ9MG [DBID]
W286303_ALDRICH [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 405.9±24.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.8±3.0 kJ/mol
    Flash Point: 254.2±14.0 °C
    Index of Refraction: 1.598
    Molar Refractivity: 77.7±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.37
    ACD/LogD (pH 5.5): 3.93
    ACD/BCF (pH 5.5): 575.98
    ACD/KOC (pH 5.5): 3292.30
    ACD/LogD (pH 7.4): 3.93
    ACD/BCF (pH 7.4): 575.98
    ACD/KOC (pH 7.4): 3292.30
    Polar Surface Area: 26 Å2
    Polarizability: 30.8±0.5 10-24cm3
    Surface Tension: 44.1±3.0 dyne/cm
    Molar Volume: 227.6±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) =  4.56
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  358.42  (Adapted Stein & Brown method)
        Melting Pt (deg C):  96.95  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.67E-005  (Modified Grain method)
        Subcooled liquid VP: 8.33E-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):  2.954
           log Kow used: 4.56 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.96632 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Acrylates
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   4.44E-007  atm-m3/mole
       Group Method:   2.28E-008  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  1.877E-006 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.56  (KowWin est)
      Log Kaw used:  -4.741  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  9.301
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.1125
       Biowin2 (Non-Linear Model)     :   0.9995
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.7510  (weeks       )
       Biowin4 (Primary Survey Model) :   3.6539  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3935
       Biowin6 (MITI Non-Linear Model):   0.3211
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.2472
     Ready Biodegradability Prediction:   NO
    
    Hydrocarbon Biodegradation (BioHCwin v1.01):
        Structure incompatible with current estimation method!
    
     Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
      Vapor pressure (liquid/subcooled):  0.0111 Pa (8.33E-005 mm Hg)
      Log Koa (Koawin est  ): 9.301
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00027 
           Octanol/air (Koa) model:  0.000491 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.00966 
           Mackay model           :  0.0212 
           Octanol/air (Koa) model:  0.0378 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  29.4052 E-12 cm3/molecule-sec [Cis-isomer]
          OVERALL OH Rate Constant =  32.0652 E-12 cm3/molecule-sec [Trans-isomer]
          Half-Life =    4.365 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
          Half-Life =    4.003 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): 0.0154 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.917E+004
          Log Koc:  4.283 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  1.397E-002  L/mol-sec
      Kb Half-Life at pH 8:       1.572  years  
      Kb Half-Life at pH 7:      15.721  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 2.808 (BCF = 642.8)
           log Kow used: 4.56 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.28E-008 atm-m3/mole  (estimated by Group SAR Method)
        Half-Life from Model River: 4.079E+004  hours   (1700 days)
        Half-Life from Model Lake : 4.451E+005  hours   (1.855E+004 days)
    
     Removal In Wastewater Treatment:
        Total removal:              59.15  percent
        Total biodegradation:        0.55  percent
        Total sludge adsorption:    58.60  percent
        Total to Air:                0.00  percent
          (using 10000 hr Bio P,A,S)
    
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       0.222           6.55         1000       
       Water     17.4            360          1000       
       Soil      74.8            720          1000       
       Sediment  7.6             3.24e+003    0          
         Persistence Time: 665 hr
    
    
    
    
                        

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