ChemSpider 2D Image | (2E)-N-(1,3-Benzodioxol-5-yl)-2-cyano-3-[4-(trifluoromethyl)phenyl]acrylamide | C18H11F3N2O3

(2E)-N-(1,3-Benzodioxol-5-yl)-2-cyano-3-[4-(trifluoromethyl)phenyl]acrylamide

  • Molecular FormulaC18H11F3N2O3
  • Average mass360.287 Da
  • Monoisotopic mass360.072174 Da
  • ChemSpider ID13050948

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-N-(1,3-Benzodioxol-5-yl)-2-cyan-3-[4-(trifluormethyl)phenyl]acrylamid [German] [ACD/IUPAC Name]
(2E)-N-(1,3-Benzodioxol-5-yl)-2-cyano-3-[4-(trifluoromethyl)phenyl]acrylamide [ACD/IUPAC Name]
(2E)-N-(1,3-Benzodioxol-5-yl)-2-cyano-3-[4-(trifluorométhyl)phényl]acrylamide [French] [ACD/IUPAC Name]
2-Propenamide, N-1,3-benzodioxol-5-yl-2-cyano-3-[4-(trifluoromethyl)phenyl]-, (2E)- [ACD/Index Name]
(2E)-N-(1,3-benzodioxol-5-yl)-2-cyano-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
(2E)-N-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)-2-cyano-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
(E)-N-(1,3-benzodioxol-5-yl)-2-cyano-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
667436-98-8 [RN]
MFCD03900625
N-1,3-benzodioxol-5-yl-2-cyano-3-[4-(trifluoromethyl)phenyl]acrylamide
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point: 519.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.2±3.0 kJ/mol
    Flash Point: 268.0±30.1 °C
    Index of Refraction: 1.625
    Molar Refractivity: 86.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.55
    ACD/LogD (pH 5.5): 3.46
    ACD/BCF (pH 5.5): 250.27
    ACD/KOC (pH 5.5): 1812.90
    ACD/LogD (pH 7.4): 3.46
    ACD/BCF (pH 7.4): 249.51
    ACD/KOC (pH 7.4): 1807.43
    Polar Surface Area: 71 Å2
    Polarizability: 34.4±0.5 10-24cm3
    Surface Tension: 54.1±3.0 dyne/cm
    Molar Volume: 245.8±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) =  4.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  510.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.35E-010  (Modified Grain method)
    Subcooled liquid VP: 1.52E-008 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):  0.4935
       log Kow used: 4.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.45537 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 :   3.28E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.297E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.42  (KowWin est)
  Log Kaw used:  -12.873  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.293
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8366
   Biowin2 (Non-Linear Model)     :   0.9830
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6372  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3480  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3646
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2373
 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):  2.03E-006 Pa (1.52E-008 mm Hg)
  Log Koa (Koawin est  ): 17.293
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.48 
       Octanol/air (Koa) model:  4.82E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.982 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 207.0542 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.620 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): 0.987 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3986
      Log Koc:  3.601 

 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 = 2.700 (BCF = 501.7)
       log Kow used: 4.42 (estimated)

 Volatilization from Water:
    Henry LC:  3.28E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.388E+011  hours   (1.412E+010 days)
    Half-Life from Model Lake : 3.696E+012  hours   (1.54E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              51.76  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.27  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       4.46e-007       1.23         1000       
   Water     3.66            4.32e+003    1000       
   Soil      91.8            8.64e+003    1000       
   Sediment  4.58            3.89e+004    0          
     Persistence Time: 8.49e+003 hr

    Click to predict properties on the Chemicalize site


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