ChemSpider 2D Image | PROPYL CINNAMATE | C12H14O2

PROPYL CINNAMATE

  • Molecular FormulaC12H14O2
  • Average mass190.238 Da
  • Monoisotopic mass190.099380 Da
  • ChemSpider ID4435547
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-3-Phénylacrylate de propyle [French] [ACD/IUPAC Name]
231-916-0 [EINECS]
2-Propenoic acid, 3-phenyl-, propyl ester, (2E)- [ACD/Index Name]
74513-58-9 [RN]
MFCD00051556 [MDL number]
n-Propyl cinnamate
Propyl (2E)-3-phenylacrylate [ACD/IUPAC Name]
PROPYL CINNAMATE
Propyl-(2E)-3-phenylacrylat [German] [ACD/IUPAC Name]
(E)-3-phenylacrylic acid propyl ester
More...

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

LBK26E89VE [DBID]
AI3-02024 [DBID]
AIDS076309 [DBID]
AIDS-076309 [DBID]
C06360 [DBID]
FEMA No. 2938 [DBID]
NSC 406146 [DBID]
NSC406146 [DBID]
UNII:LBK26E89VE [DBID]
UNII-LBK26E89VE [DBID]
More...

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

Density: 1.0±0.1 g/cm3
Boiling Point: 286.2±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.5±3.0 kJ/mol
Flash Point: 156.1±9.9 °C
Index of Refraction: 1.543
Molar Refractivity: 57.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.24
ACD/LogD (pH 5.5): 3.23
ACD/BCF (pH 5.5): 168.26
ACD/KOC (pH 5.5): 1364.46
ACD/LogD (pH 7.4): 3.23
ACD/BCF (pH 7.4): 168.26
ACD/KOC (pH 7.4): 1364.46
Polar Surface Area: 26 Å2
Polarizability: 22.9±0.5 10-24cm3
Surface Tension: 37.6±3.0 dyne/cm
Molar Volume: 183.4±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) =  3.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  274.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  23.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00737  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  68.97
       log Kow used: 3.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  57.609 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.30E-006  atm-m3/mole
   Group Method:   1.54E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.675E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.34  (KowWin est)
  Log Kaw used:  -3.525  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.865
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9592
   Biowin2 (Non-Linear Model)     :   0.9979
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9410  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8071  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6426
   Biowin6 (MITI Non-Linear Model):   0.7342
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5743
 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):  1.02 Pa (0.00763 mm Hg)
  Log Koa (Koawin est  ): 6.865
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.95E-006 
       Octanol/air (Koa) model:  1.8E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000107 
       Mackay model           :  0.000236 
       Octanol/air (Koa) model:  0.000144 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.7274 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  27.3874 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    5.191 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    4.687 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): 0.000171 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  878.9
      Log Koc:  2.944 

 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 = 1.871 (BCF = 74.33)
       log Kow used: 3.34 (estimated)

 Volatilization from Water:
    Henry LC:  1.54E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      525.8  hours   (21.91 days)
    Half-Life from Model Lake :       5851  hours   (243.8 days)

 Removal In Wastewater Treatment:
    Total removal:               9.95  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.71  percent
    Total to Air:                0.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.68            7.43         1000       
   Water     24.6            360          1000       
   Soil      74              720          1000       
   Sediment  0.791           3.24e+003    0          
     Persistence Time: 469 hr




                    

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