ChemSpider 2D Image | 3-PHENYLPROPYL CINNAMATE | C18H18O2

3-PHENYLPROPYL CINNAMATE

  • Molecular FormulaC18H18O2
  • Average mass266.334 Da
  • Monoisotopic mass266.130676 Da
  • ChemSpider ID4478589

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-Phénylacrylate de 3-phénylpropyle [French] [ACD/IUPAC Name]
204-565-6 [EINECS]
290311-72-7 [RN]
2-Propenoic acid, 3-phenyl-, 3-phenylpropyl ester [ACD/Index Name]
2-Propenoic acid, 3-phenyl-, 3-phenylpropyl ester, (2E)- [ACD/Index Name]
3-Phenyl-2-propenoic acid 3-phenylpropyl ester
3-Phenylpropyl (2E)-3-phenylacrylate [ACD/IUPAC Name]
3-Phenylpropyl 3-phenyl-2-propenoate
3-PHENYLPROPYL CINNAMATE
3-Phenylpropyl β-phenylacrylate
More...

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

F0Q8B0FS94 [DBID]
UNII:F0Q8B0FS94 [DBID]
UNII-F0Q8B0FS94 [DBID]
ZINC01851016 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 420.2±24.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.4±3.0 kJ/mol
Flash Point: 260.6±14.0 °C
Index of Refraction: 1.589
Molar Refractivity: 82.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.64
ACD/LogD (pH 5.5): 4.21
ACD/BCF (pH 5.5): 927.54
ACD/KOC (pH 5.5): 4630.39
ACD/LogD (pH 7.4): 4.21
ACD/BCF (pH 7.4): 927.54
ACD/KOC (pH 7.4): 4630.39
Polar Surface Area: 26 Å2
Polarizability: 32.6±0.5 10-24cm3
Surface Tension: 43.4±3.0 dyne/cm
Molar Volume: 244.1±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) =  5.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  370.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  105.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.09E-006  (Modified Grain method)
    Subcooled liquid VP: 4.4E-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):  0.9383
       log Kow used: 5.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.29621 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.89E-007  atm-m3/mole
   Group Method:   3.22E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.648E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.05  (KowWin est)
  Log Kaw used:  -4.618  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.668
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1058
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7200  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6337  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4012
   Biowin6 (MITI Non-Linear Model):   0.3264
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2731
 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):  0.00587 Pa (4.4E-005 mm Hg)
  Log Koa (Koawin est  ): 9.668
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000511 
       Octanol/air (Koa) model:  0.00114 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0181 
       Mackay model           :  0.0393 
       Octanol/air (Koa) model:  0.0838 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.8182 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  33.4782 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    4.165 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    3.834 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): 0.0287 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.535E+004
      Log Koc:  4.548 

 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 = 3.186 (BCF = 1535)
       log Kow used: 5.05 (estimated)

 Volatilization from Water:
    Henry LC:  3.22E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.968E+004  hours   (1236 days)
    Half-Life from Model Lake : 3.239E+005  hours   (1.349E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              79.23  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.54  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       0.0948          6.32         1000       
   Water     9.58            900          1000       
   Soil      65.9            1.8e+003     1000       
   Sediment  24.4            8.1e+003     0          
     Persistence Time: 1.78e+003 hr

Click to predict properties on the Chemicalize site


Advertisement