ChemSpider 2D Image | GD8425000 | C13H16O2

GD8425000

  • Molecular FormulaC13H16O2
  • Average mass204.265 Da
  • Monoisotopic mass204.115036 Da
  • ChemSpider ID4437889
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-3-Phénylacrylate de butyle [French] [ACD/IUPAC Name]
(E)-3-Phenyl-acrylic acid butyl ester
208-699-6 [EINECS]
2-Propenoic acid, 3-phenyl-, butyl ester, (2E)- [ACD/Index Name]
538-65-8 [RN]
Butyl (2E)-3-phenylacrylate [ACD/IUPAC Name]
butyl (2E)-3-phenylprop-2-enoate
Butyl cinnamate
Butyl-(2E)-3-phenylacrylat [German] [ACD/IUPAC Name]
GD8425000
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

05Q793M6Z5 [DBID]
AI3-02025 [DBID]
AIDS224202 [DBID]
AIDS-224202 [DBID]
BRN 2328067 [DBID]
FEMA No. 2192 [DBID]
NCIOpen2_003821 [DBID]
NSC 71966 [DBID]
NSC71966 [DBID]
UNII:05Q793M6Z5 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 302.7±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.3±3.0 kJ/mol
Flash Point: 163.8±10.4 °C
Index of Refraction: 1.537
Molar Refractivity: 62.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.77
ACD/LogD (pH 5.5): 3.69
ACD/BCF (pH 5.5): 372.90
ACD/KOC (pH 5.5): 2411.83
ACD/LogD (pH 7.4): 3.69
ACD/BCF (pH 7.4): 372.90
ACD/KOC (pH 7.4): 2411.83
Polar Surface Area: 26 Å2
Polarizability: 24.8±0.5 10-24cm3
Surface Tension: 37.3±3.0 dyne/cm
Molar Volume: 199.9±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) =  3.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  289.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  41.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00238  (Modified Grain method)
    Subcooled liquid VP: 0.00334 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):  22.29
       log Kow used: 3.83 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  5000 mg/L ( deg C)
        Exper. Ref:  MERCK (1989)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.963 mg/L
    Wat Sol (Exper. database match) =  5000.00
       Exper. Ref:  MERCK (1989)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.69E-006  atm-m3/mole
   Group Method:   2.18E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.870E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.83  (KowWin est)
  Log Kaw used:  -3.402  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.232
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0610
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2083  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0559  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6503
   Biowin6 (MITI Non-Linear Model):   0.7389
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2826
 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):  0.445 Pa (0.00334 mm Hg)
  Log Koa (Koawin est  ): 7.232
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.74E-006 
       Octanol/air (Koa) model:  4.19E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000243 
       Mackay model           :  0.000539 
       Octanol/air (Koa) model:  0.000335 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.1404 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  28.8004 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    4.910 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    4.457 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): 0.000391 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1621
      Log Koc:  3.210 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.614E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.285  years  
  Kb Half-Life at pH 7:      22.845  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.249 (BCF = 177.6)
       log Kow used: 3.83 (estimated)

 Volatilization from Water:
    Henry LC:  2.18E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      385.3  hours   (16.05 days)
    Half-Life from Model Lake :       4323  hours   (180.1 days)

 Removal In Wastewater Treatment:
    Total removal:              23.03  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.67  percent
    Total to Air:                0.10  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.651           7.14         1000       
   Water     23.9            360          1000       
   Soil      73.4            720          1000       
   Sediment  2.11            3.24e+003    0          
     Persistence Time: 475 hr




                    

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