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ChemSpider 2D Image | Methyl cinnamate | C10H10O2

Methyl cinnamate

  • Molecular FormulaC10H10O2
  • Average mass162.185 Da
  • Monoisotopic mass162.068085 Da
  • ChemSpider ID21105944
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-3-Phenyl-2-propenoic acid methyl ester
(2E)-3-Phénylacrylate de méthyle [French] [ACD/IUPAC Name]
(E)-cinnamic acid methyl ester
103-26-4 [RN]
1754-62-7 [RN]
203-093-8 [EINECS]
2698
2-Propenoic acid, 3-phenyl-, methyl ester, (2E)- [ACD/Index Name]
533CV2ZCQL
cinnamic acid methyl ester
More...

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

173282_ALDRICH [DBID]
96410_FLUKA [DBID]
AI3-00579 [DBID]
AIDS039559 [DBID]
AIDS-039559 [DBID]
C06358 [DBID]
FEMA No. 2698 [DBID]
ghl.PDMitscherleg0.369 [DBID]
NSC 9411 [DBID]
NSC9411 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 261.9±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.0±3.0 kJ/mol
Flash Point: 141.3±9.9 °C
Index of Refraction: 1.559
Molar Refractivity: 48.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.18
ACD/LogD (pH 5.5): 2.39
ACD/BCF (pH 5.5): 38.60
ACD/KOC (pH 5.5): 475.70
ACD/LogD (pH 7.4): 2.39
ACD/BCF (pH 7.4): 38.60
ACD/KOC (pH 7.4): 475.70
Polar Surface Area: 26 Å2
Polarizability: 19.2±0.5 10-24cm3
Surface Tension: 38.5±3.0 dyne/cm
Molar Volume: 150.4±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) =  2.36
    Log Kow (Exper. database match) =  2.62
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  239.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  9.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0124  (Modified Grain method)
    MP  (exp database):  36 deg C
    BP  (exp database):  260.4 deg C
    VP  (exp database):  3.45E-02 mm Hg at 25 deg C
    Subcooled liquid VP: 0.0443 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  387.1
       log Kow used: 2.62 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  582.43 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.14E-006  atm-m3/mole
   Group Method:   8.10E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.836E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.62  (exp database)
  Log Kaw used:  -3.771  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.391
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9726
   Biowin2 (Non-Linear Model)     :   0.9986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0030  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8476  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6272
   Biowin6 (MITI Non-Linear Model):   0.7245
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5223
 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):  5.91 Pa (0.0443 mm Hg)
  Log Koa (Koawin est  ): 6.391
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.08E-007 
       Octanol/air (Koa) model:  6.04E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.83E-005 
       Mackay model           :  4.06E-005 
       Octanol/air (Koa) model:  4.83E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.7908 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  24.4508 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    5.890 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    5.249 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): 2.95E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  258.4
      Log Koc:  2.412 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.199E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.831  years  
  Kb Half-Life at pH 7:      18.310  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.317 (BCF = 20.77)
       log Kow used: 2.62 (expkow database)

 Volatilization from Water:
    Henry LC:  8.1E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      921.8  hours   (38.41 days)
    Half-Life from Model Lake : 1.016E+004  hours   (423.5 days)

 Removal In Wastewater Treatment:
    Total removal:               3.53  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.38  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.744           8.12         1000       
   Water     26.4            360          1000       
   Soil      72.7            720          1000       
   Sediment  0.224           3.24e+003    0          
     Persistence Time: 459 hr




                    

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