ChemSpider 2D Image | (2E)-2-Cyano-N-[2-(1-piperidinyl)ethyl]-3-{5-[3-(trifluoromethyl)phenyl]-2-furyl}acrylamide | C22H22F3N3O2

(2E)-2-Cyano-N-[2-(1-piperidinyl)ethyl]-3-{5-[3-(trifluoromethyl)phenyl]-2-furyl}acrylamide

  • Molecular FormulaC22H22F3N3O2
  • Average mass417.424 Da
  • Monoisotopic mass417.166412 Da
  • ChemSpider ID1259544

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-Cyan-N-[2-(1-piperidinyl)ethyl]-3-{5-[3-(trifluormethyl)phenyl]-2-furyl}acrylamid [German] [ACD/IUPAC Name]
(2E)-2-Cyano-N-[2-(1-piperidinyl)ethyl]-3-{5-[3-(trifluoromethyl)phenyl]-2-furyl}acrylamide [ACD/IUPAC Name]
(2E)-2-Cyano-N-[2-(1-pipéridinyl)éthyl]-3-{5-[3-(trifluorométhyl)phényl]-2-furyl}acrylamide [French] [ACD/IUPAC Name]
(2E)-2-Cyano-N-[2-(piperidin-1-yl)ethyl]-3-{5-[3-(trifluoromethyl)phenyl]-2-furyl}acrylamide
2-Propenamide, 2-cyano-N-[2-(1-piperidinyl)ethyl]-3-[5-[3-(trifluoromethyl)phenyl]-2-furanyl]-, (2E)- [ACD/Index Name]
(2E)-2-cyano-N-(2-piperidylethyl)-3-{5-[3-(trifluoromethyl)phenyl](2-furyl)}prop-2-enamide
(2E)-2-cyano-N-[2-(piperidin-1-yl)ethyl]-3-{5-[3-(trifluoromethyl)phenyl]furan-2-yl}prop-2-enamide
(E)-2-cyano-N-(2-piperidin-1-ylethyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enamide
380867-17-4 [RN]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 591.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.2±3.0 kJ/mol
    Flash Point: 311.5±30.1 °C
    Index of Refraction: 1.547
    Molar Refractivity: 105.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.90
    ACD/LogD (pH 5.5): 1.67
    ACD/BCF (pH 5.5): 2.32
    ACD/KOC (pH 5.5): 10.23
    ACD/LogD (pH 7.4): 3.25
    ACD/BCF (pH 7.4): 89.16
    ACD/KOC (pH 7.4): 392.87
    Polar Surface Area: 69 Å2
    Polarizability: 42.0±0.5 10-24cm3
    Surface Tension: 43.3±3.0 dyne/cm
    Molar Volume: 334.2±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) =  4.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  560.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.5E-012  (Modified Grain method)
    Subcooled liquid VP: 7.62E-010 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):  0.1138
       log Kow used: 4.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  55.243 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.85E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.689E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.75  (KowWin est)
  Log Kaw used:  -13.621  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.371
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3403
   Biowin2 (Non-Linear Model)     :   0.0300
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3723  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8233  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1112
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0008
 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):  1.02E-007 Pa (7.62E-010 mm Hg)
  Log Koa (Koawin est  ): 18.371
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  29.5 
       Octanol/air (Koa) model:  5.77E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 112.5281 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.141 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    :  1.7E+006
      Log Koc:  6.230 

 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 = 2.958 (BCF = 907.1)
       log Kow used: 4.75 (estimated)

 Volatilization from Water:
    Henry LC:  5.85E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.045E+012  hours   (8.52E+010 days)
    Half-Life from Model Lake : 2.231E+013  hours   (9.295E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              68.23  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    67.62  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       1.68e-006       2.26         1000       
   Water     3.28            4.32e+003    1000       
   Soil      87.7            8.64e+003    1000       
   Sediment  9.03            3.89e+004    0          
     Persistence Time: 8.94e+003 hr

    Click to predict properties on the Chemicalize site


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