ChemSpider 2D Image | Ethyl .alpha.-cyano-4-methoxycinnamate | C13H13NO3

Ethyl α-cyano-4-methoxycinnamate

  • Molecular FormulaC13H13NO3
  • Average mass231.247 Da
  • Monoisotopic mass231.089539 Da
  • ChemSpider ID553133

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-Cyano-3-(4-méthoxyphényl)acrylate d'éthyle [French] [ACD/IUPAC Name]
2-Propenoic acid, 2-cyano-3- (4-methoxyphenyl)-, ethyl ester
2-Propenoic acid, 2-cyano-3-(4-methoxyphenyl)-, ethyl ester [ACD/Index Name]
2-Propenoic acid, 2-cyano-3-(4-methoxyphenyl)-, ethyl ester, (2E)- [ACD/Index Name]
Ethyl (2E)-2-cyano-3-(4-methoxyphenyl)acrylate [ACD/IUPAC Name]
Ethyl α-cyano-4-methoxycinnamate
Ethyl-(2E)-2-cyan-3-(4-methoxyphenyl)acrylat [German] [ACD/IUPAC Name]
(2E)-2-cyano-3-(4-methoxyphenyl)-2-propenoic acid ethyl ester
(E)-Ethyl 2-cyano-3-(4-methoxyphenyl)acrylate
[2017-87-0] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-08518 [DBID]
AIDS066518 [DBID]
AIDS-066518 [DBID]
NSC637284 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 383.8±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.2±3.0 kJ/mol
Flash Point: 167.9±15.3 °C
Index of Refraction: 1.554
Molar Refractivity: 64.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.31
ACD/LogD (pH 5.5): 2.40
ACD/BCF (pH 5.5): 39.54
ACD/KOC (pH 5.5): 483.94
ACD/LogD (pH 7.4): 2.40
ACD/BCF (pH 7.4): 39.54
ACD/KOC (pH 7.4): 483.94
Polar Surface Area: 59 Å2
Polarizability: 25.5±0.5 10-24cm3
Surface Tension: 43.6±3.0 dyne/cm
Molar Volume: 200.6±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) =  3.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  352.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  102.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.97E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000113 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):  34.73
       log Kow used: 3.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  726.52 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Allylic/Vinyl Nitriles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.25E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.726E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.13  (KowWin est)
  Log Kaw used:  -7.528  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.658
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2505
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6878  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7550  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7241
   Biowin6 (MITI Non-Linear Model):   0.6963
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5976
 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):  0.0151 Pa (0.000113 mm Hg)
  Log Koa (Koawin est  ): 10.658
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000199 
       Octanol/air (Koa) model:  0.0112 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00714 
       Mackay model           :  0.0157 
       Octanol/air (Koa) model:  0.472 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.5748 E-12 cm3/molecule-sec
      Half-Life =     0.388 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.655 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.105000 E-17 cm3/molecule-sec
      Half-Life =    10.914 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.0114 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  205.4
      Log Koc:  2.313 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.954E-003  L/mol-sec
  Kb Half-Life at pH 8:      11.238  years  
  Kb Half-Life at pH 7:     112.381  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.708 (BCF = 51.07)
       log Kow used: 3.13 (estimated)

 Volatilization from Water:
    Henry LC:  7.25E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.228E+006  hours   (5.117E+004 days)
    Half-Life from Model Lake :  1.34E+007  hours   (5.582E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               6.96  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.83  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       0.00545         8.99         1000       
   Water     12.5            900          1000       
   Soil      87.1            1.8e+003     1000       
   Sediment  0.382           8.1e+003     0          
     Persistence Time: 1.78e+003 hr

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