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

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

  • Molecular FormulaC18H11F3N2O3
  • Average mass360.287 Da
  • Monoisotopic mass360.072174 Da
  • ChemSpider ID1619072

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-(1,3-Benzodioxol-5-yl)-2-cyan-N-[3-(trifluormethyl)phenyl]acrylamid [German] [ACD/IUPAC Name]
(2E)-3-(1,3-Benzodioxol-5-yl)-2-cyano-N-[3-(trifluoromethyl)phenyl]acrylamide [ACD/IUPAC Name]
(2E)-3-(1,3-Benzodioxol-5-yl)-2-cyano-N-[3-(trifluorométhyl)phényl]acrylamide [French] [ACD/IUPAC Name]
2-Propenamide, 3-(1,3-benzodioxol-5-yl)-2-cyano-N-[3-(trifluoromethyl)phenyl]-, (2E)- [ACD/Index Name]
(2E)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
(2E)-3-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
(E)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
3-Benzo[1,3]dioxol-5-yl-2-cyano-N-(3-trifluoromethyl-phenyl)-acrylamide
MFCD03466062

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

ZINC02744064 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 529.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.5±3.0 kJ/mol
    Flash Point: 274.0±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: 4.86
    ACD/LogD (pH 5.5): 3.92
    ACD/BCF (pH 5.5): 566.01
    ACD/KOC (pH 5.5): 3251.42
    ACD/LogD (pH 7.4): 3.92
    ACD/BCF (pH 7.4): 565.71
    ACD/KOC (pH 7.4): 3249.72
    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) =  3.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  505.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.86E-010  (Modified Grain method)
    Subcooled liquid VP: 1.97E-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):  7.516
       log Kow used: 3.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  178.43 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.12E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.173E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.03  (KowWin est)
  Log Kaw used:  -10.428  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.458
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1220
   Biowin2 (Non-Linear Model)     :   0.0007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7361  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1743  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0290
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0421
 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):  2.63E-006 Pa (1.97E-008 mm Hg)
  Log Koa (Koawin est  ): 13.458
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.14 
       Octanol/air (Koa) model:  7.05 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.976 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 192.6466 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.666 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     4.590500 E-17 cm3/molecule-sec
      Half-Life =     0.250 Days (at 7E11 mol/cm3)
      Half-Life =      5.991 Hrs
   Fraction sorbed to airborne particulates (phi): 0.983 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  138.4
      Log Koc:  2.141 

 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 = 1.634 (BCF = 43.06)
       log Kow used: 3.03 (estimated)

 Volatilization from Water:
    Henry LC:  9.12E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.219E+009  hours   (5.077E+007 days)
    Half-Life from Model Lake : 1.329E+010  hours   (5.539E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               5.95  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.83  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       0.000121        1.09         1000       
   Water     6.68            4.32e+003    1000       
   Soil      93.1            8.64e+003    1000       
   Sediment  0.203           3.89e+004    0          
     Persistence Time: 6.53e+003 hr

    Click to predict properties on the Chemicalize site


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