ChemSpider 2D Image | Cinnamyl alpha-toluate | C17H16O2

Cinnamyl α-toluate

  • Molecular FormulaC17H16O2
  • Average mass252.308 Da
  • Monoisotopic mass252.115036 Da
  • ChemSpider ID4521380
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-3-Phenyl-2-propen-1-yl phenylacetate [ACD/IUPAC Name]
(2E)-3-Phenyl-2-propen-1-yl-phenylacetat [German] [ACD/IUPAC Name]
(2E)-3-Phenyl-2-propenyl phenylacetate
133871-04-2 [RN]
231-322-1 [EINECS]
Benzeneacetic acid, (2E)-3-phenyl-2-propen-1-yl ester [ACD/Index Name]
Benzeneacetic acid, 3-phenyl-2-propenyl ester
Cinnamyl phenyl acetate
Cinnamyl α-toluate
Phénylacétate de (2E)-3-phényl-2-propén-1-yle [French] [ACD/IUPAC Name]
More...

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

RZS01F7HF1 [DBID]
UNII:RZS01F7HF1 [DBID]
UNII-RZS01F7HF1 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 397.4±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.8±3.0 kJ/mol
Flash Point: 162.2±20.4 °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: 4.43
ACD/LogD (pH 5.5): 3.97
ACD/BCF (pH 5.5): 613.43
ACD/KOC (pH 5.5): 3444.18
ACD/LogD (pH 7.4): 3.97
ACD/BCF (pH 7.4): 613.43
ACD/KOC (pH 7.4): 3444.18
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:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.32E-007  atm-m3/mole
   Group Method:   Incomplete
 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:  -4.468  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.028
      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  ): 9.028
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00027 
       Octanol/air (Koa) model:  0.000262 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00966 
       Mackay model           :  0.0212 
       Octanol/air (Koa) model:  0.0205 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.2512 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  70.8512 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.029 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.812 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.825000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     2.015 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 :  5.812E-001  L/mol-sec
  Kb Half-Life at pH 8:      13.803  days   
  Kb Half-Life at pH 7:     138.033  days   

 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:  8.32E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1119  hours   (46.64 days)
    Half-Life from Model Lake : 1.235E+004  hours   (514.4 days)

 Removal In Wastewater Treatment:
    Total removal:              59.16  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    58.60  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       0.184           2.02         1000       
   Water     21.7            360          1000       
   Soil      68.7            720          1000       
   Sediment  9.46            3.24e+003    0          
     Persistence Time: 508 hr




                    

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