ChemSpider 2D Image | MFCD01163256 | C16H20N2O

MFCD01163256

  • Molecular FormulaC16H20N2O
  • Average mass256.343 Da
  • Monoisotopic mass256.157562 Da
  • ChemSpider ID678487

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-Cyan-N-ethyl-3-[4-(2-methyl-2-propanyl)phenyl]acrylamid [German] [ACD/IUPAC Name]
(2E)-2-Cyano-N-ethyl-3-[4-(2-methyl-2-propanyl)phenyl]acrylamide [ACD/IUPAC Name]
(2E)-2-Cyano-N-éthyl-3-[4-(2-méthyl-2-propanyl)phényl]acrylamide [French] [ACD/IUPAC Name]
(2E)-3-(4-tert-Butylphenyl)-2-cyano-N-ethylacrylamide
2-Propenamide, 2-cyano-3-[4-(1,1-dimethylethyl)phenyl]-N-ethyl-, (2E)- [ACD/Index Name]
MFCD01163256
(2E)-3-(4-tert-butylphenyl)-2-cyano-N-ethylprop-2-enamide
(2E)-3-[4-(tert-butyl)phenyl]-2-cyano-N-ethylprop-2-enamide
(E)-3-(4-tert-butylphenyl)-2-cyano-N-ethylprop-2-enamide
3-(4-tert-butylphenyl)-2-cyano-N-ethylacrylamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01152067 [DBID]
BIM-0036017.P001 [DBID]
ZINC00265672 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 436.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 69.2±3.0 kJ/mol
    Flash Point: 217.5±28.7 °C
    Index of Refraction: 1.546
    Molar Refractivity: 77.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.32
    ACD/LogD (pH 5.5): 3.37
    ACD/BCF (pH 5.5): 212.47
    ACD/KOC (pH 5.5): 1612.44
    ACD/LogD (pH 7.4): 3.37
    ACD/BCF (pH 7.4): 212.47
    ACD/KOC (pH 7.4): 1612.44
    Polar Surface Area: 53 Å2
    Polarizability: 30.8±0.5 10-24cm3
    Surface Tension: 39.3±3.0 dyne/cm
    Molar Volume: 245.7±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) =  4.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  434.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.71E-008  (Modified Grain method)
    Subcooled liquid VP: 1.21E-006 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):  4.582
       log Kow used: 4.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  638.95 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.43E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.731E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.00  (KowWin est)
  Log Kaw used:  -9.742  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.742
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9587
   Biowin2 (Non-Linear Model)     :   0.9932
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2840  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4647  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3055
   Biowin6 (MITI Non-Linear Model):   0.0879
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8136
 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):  0.000161 Pa (1.21E-006 mm Hg)
  Log Koa (Koawin est  ): 13.742
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0186 
       Octanol/air (Koa) model:  13.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.402 
       Mackay model           :  0.598 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.9036 E-12 cm3/molecule-sec
      Half-Life =     0.566 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.790 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): 0.5 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4866
      Log Koc:  3.687 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.377 (BCF = 238.2)
       log Kow used: 4.00 (estimated)

 Volatilization from Water:
    Henry LC:  4.43E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.116E+008  hours   (8.817E+006 days)
    Half-Life from Model Lake : 2.308E+009  hours   (9.618E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              30.06  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.74  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       5.96e-005       12.9         1000       
   Water     10.9            900          1000       
   Soil      86.5            1.8e+003     1000       
   Sediment  2.58            8.1e+003     0          
     Persistence Time: 1.89e+003 hr

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