ChemSpider 2D Image | (2E)-2-Cyano-N-(2-methylphenyl)-3-{5-[3-(trifluoromethyl)phenyl]-2-furyl}acrylamide | C22H15F3N2O2

(2E)-2-Cyano-N-(2-methylphenyl)-3-{5-[3-(trifluoromethyl)phenyl]-2-furyl}acrylamide

  • Molecular FormulaC22H15F3N2O2
  • Average mass396.362 Da
  • Monoisotopic mass396.108551 Da
  • ChemSpider ID1253454
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-2-Cyan-N-(2-methylphenyl)-3-{5-[3-(trifluormethyl)phenyl]-2-furyl}acrylamid [German] [ACD/IUPAC Name]
(2E)-2-Cyano-N-(2-methylphenyl)-3-{5-[3-(trifluoromethyl)phenyl]-2-furyl}acrylamide [ACD/IUPAC Name]
(2E)-2-Cyano-N-(2-méthylphényl)-3-{5-[3-(trifluorométhyl)phényl]-2-furyl}acrylamide [French] [ACD/IUPAC Name]
2-Propenamide, 2-cyano-N-(2-methylphenyl)-3-[5-[3-(trifluoromethyl)phenyl]-2-furanyl]-, (2E)- [ACD/Index Name]
(2E)-2-cyano-N-(2-methylphenyl)-3-{5-[3-(trifluoromethyl)phenyl](2-furyl)}prop-2-enamide
(2E)-2-cyano-N-(2-methylphenyl)-3-{5-[3-(trifluoromethyl)phenyl]furan-2-yl}prop-2-enamide
(E)-2-cyano-N-(2-methylphenyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enamide
(E)-2-cyano-N-(o-tolyl)-3-(5-(3-(trifluoromethyl)phenyl)furan-2-yl)acrylamide
301177-09-3 [RN]
MFCD02327878

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 566.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.1±3.0 kJ/mol
    Flash Point: 296.5±30.1 °C
    Index of Refraction: 1.601
    Molar Refractivity: 102.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 6.23
    ACD/LogD (pH 5.5): 5.58
    ACD/BCF (pH 5.5): 10300.21
    ACD/KOC (pH 5.5): 25940.66
    ACD/LogD (pH 7.4): 5.58
    ACD/BCF (pH 7.4): 10297.60
    ACD/KOC (pH 7.4): 25934.08
    Polar Surface Area: 66 Å2
    Polarizability: 40.6±0.5 10-24cm3
    Surface Tension: 45.4±3.0 dyne/cm
    Molar Volume: 298.9±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) =  5.47
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  553.36  (Adapted Stein & Brown method)
        Melting Pt (deg C):  237.52  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  6.06E-012  (Modified Grain method)
        Subcooled liquid VP: 1.19E-009 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):  0.0372
           log Kow used: 5.47 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.07555 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 :   2.39E-013  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  8.496E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  5.47  (KowWin est)
      Log Kaw used:  -11.010  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  16.480
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6102
       Biowin2 (Non-Linear Model)     :   0.4069
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.5988  (recalcitrant)
       Biowin4 (Primary Survey Model) :   3.0732  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.0868
       Biowin6 (MITI Non-Linear Model):   0.0000
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.1314
     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):  1.59E-007 Pa (1.19E-009 mm Hg)
      Log Koa (Koawin est  ): 16.480
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  18.9 
           Octanol/air (Koa) model:  7.41E+003 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.999 
           Mackay model           :  0.999 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 123.9553 E-12 cm3/molecule-sec
          Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.035 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     0.105000 E-17 cm3/molecule-sec
          Half-Life =    10.914 Days (at 7E11 mol/cm3)
       Reaction With Nitrate Radicals May Be Important!
       Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  4.334E+005
          Log Koc:  5.637 
    
     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 = 3.513 (BCF = 3261)
           log Kow used: 5.47 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.39E-013 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 4.877E+009  hours   (2.032E+008 days)
        Half-Life from Model Lake : 5.321E+010  hours   (2.217E+009 days)
    
     Removal In Wastewater Treatment:
        Total removal:              87.89  percent
        Total biodegradation:        0.74  percent
        Total sludge adsorption:    87.15  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       0.000339        2.05         1000       
       Water     2.05            4.32e+003    1000       
       Soil      71.3            8.64e+003    1000       
       Sediment  26.6            3.89e+004    0          
         Persistence Time: 1.08e+004 hr
    
    
    
    
                        

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