ChemSpider 2D Image | Ethyl (2E)-3-(4-tert-butylphenyl)-2-cyanoacrylate | C16H19NO2

Ethyl (2E)-3-(4-tert-butylphenyl)-2-cyanoacrylate

  • Molecular FormulaC16H19NO2
  • Average mass257.328 Da
  • Monoisotopic mass257.141571 Da
  • ChemSpider ID4466953

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-Cyano-3-[4-(2-méthyl-2-propanyl)phényl]acrylate d'éthyle [French] [ACD/IUPAC Name]
2-Propenoic acid, 2-cyano-3-[4-(1,1-dimethylethyl)phenyl]-, ethyl ester, (2E)- [ACD/Index Name]
Ethyl (2E)-2-cyano-3-[4-(2-methyl-2-propanyl)phenyl]acrylate [ACD/IUPAC Name]
Ethyl (2E)-3-(4-tert-butylphenyl)-2-cyanoacrylate
Ethyl-(2E)-2-cyan-3-[4-(2-methyl-2-propanyl)phenyl]acrylat [German] [ACD/IUPAC Name]
[247099-46-3] [RN]
1402210-97-2 [RN]
247099-46-3 [RN]
2-Propenoic acid, 2-cyano-3-[4-(1,1-dimethylethyl)phenyl]-, ethyl ester
ethyl (2E)-3-(4-tert-butylphenyl)-2-cyanoprop-2-enoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A4118/0175583 [DBID]
ZINC04789045 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 369.3±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.6±3.0 kJ/mol
Flash Point: 177.8±11.3 °C
Index of Refraction: 1.537
Molar Refractivity: 76.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.05
ACD/LogD (pH 5.5): 4.47
ACD/BCF (pH 5.5): 1465.68
ACD/KOC (pH 5.5): 6424.63
ACD/LogD (pH 7.4): 4.47
ACD/BCF (pH 7.4): 1465.68
ACD/KOC (pH 7.4): 6424.63
Polar Surface Area: 50 Å2
Polarizability: 30.1±0.5 10-24cm3
Surface Tension: 38.7±3.0 dyne/cm
Molar Volume: 243.3±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) =  4.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  364.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  112.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.34E-006  (Modified Grain method)
    Subcooled liquid VP: 6.1E-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):  0.6848
       log Kow used: 4.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30.888 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 :   3.16E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.124E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.96  (KowWin est)
  Log Kaw used:  -5.889  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.849
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9223
   Biowin2 (Non-Linear Model)     :   0.9983
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4762  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4868  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5197
   Biowin6 (MITI Non-Linear Model):   0.3083
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0738
 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):  0.00813 Pa (6.1E-005 mm Hg)
  Log Koa (Koawin est  ): 10.849
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000369 
       Octanol/air (Koa) model:  0.0173 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0131 
       Mackay model           :  0.0287 
       Octanol/air (Koa) model:  0.581 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.0686 E-12 cm3/molecule-sec
      Half-Life =     0.966 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.596 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): 0.0209 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2059
      Log Koc:  3.314 

 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 = 3.116 (BCF = 1307)
       log Kow used: 4.96 (estimated)

 Volatilization from Water:
    Henry LC:  3.16E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.972E+004  hours   (1238 days)
    Half-Life from Model Lake : 3.244E+005  hours   (1.352E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              76.39  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    75.73  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       0.141           21.3         1000       
   Water     9.27            900          1000       
   Soil      71.1            1.8e+003     1000       
   Sediment  19.4            8.1e+003     0          
     Persistence Time: 1.93e+003 hr

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