ChemSpider 2D Image | 3-[3-Benzylidene-2-(4-morpholinyl)-1-cyclopenten-1-yl]-2-cyano-N-[3-(trifluoromethyl)phenyl]acrylamide | C27H24F3N3O2

3-[3-Benzylidene-2-(4-morpholinyl)-1-cyclopenten-1-yl]-2-cyano-N-[3-(trifluoromethyl)phenyl]acrylamide

  • Molecular FormulaC27H24F3N3O2
  • Average mass479.494 Da
  • Monoisotopic mass479.182068 Da
  • ChemSpider ID3580605

More details:

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

2-Propenamide, 2-cyano-3-[2-(4-morpholinyl)-3-(phenylmethylene)-1-cyclopenten-1-yl]-N-[3-(trifluoromethyl)phenyl]- [ACD/Index Name]
3-[3-Benzyliden-2-(4-morpholinyl)-1-cyclopenten-1-yl]-2-cyan-N-[3-(trifluormethyl)phenyl]acrylamid [German] [ACD/IUPAC Name]
3-[3-Benzylidene-2-(4-morpholinyl)-1-cyclopenten-1-yl]-2-cyano-N-[3-(trifluoromethyl)phenyl]acrylamide [ACD/IUPAC Name]
3-[3-Benzylidène-2-(4-morpholinyl)-1-cyclopentén-1-yl]-2-cyano-N-[3-(trifluorométhyl)phényl]acrylamide [French] [ACD/IUPAC Name]
2-cyano-3-[2-(morpholin-4-yl)-3-(phenylmethylidene)cyclopent-1-en-1-yl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
328027-59-4 [RN]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 634.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 93.8±3.0 kJ/mol
Flash Point: 337.4±31.5 °C
Index of Refraction: 1.665
Molar Refractivity: 129.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.46
ACD/LogD (pH 5.5): 5.21
ACD/BCF (pH 5.5): 5400.83
ACD/KOC (pH 5.5): 16335.01
ACD/LogD (pH 7.4): 5.21
ACD/BCF (pH 7.4): 5401.29
ACD/KOC (pH 7.4): 16336.43
Polar Surface Area: 65 Å2
Polarizability: 51.3±0.5 10-24cm3
Surface Tension: 62.6±3.0 dyne/cm
Molar Volume: 348.0±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) =  5.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  625.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.2E-014  (Modified Grain method)
    Subcooled liquid VP: 1.62E-011 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):  0.00651
       log Kow used: 5.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.6414 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 :   3.46E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.101E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.75  (KowWin est)
  Log Kaw used:  -14.849  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.599
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0915
   Biowin2 (Non-Linear Model)     :   0.0025
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2485  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7289  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3426
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5717
 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):  2.16E-009 Pa (1.62E-011 mm Hg)
  Log Koa (Koawin est  ): 20.599
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.39E+003 
       Octanol/air (Koa) model:  9.75E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 166.5826 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.770 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.913250 E-17 cm3/molecule-sec
      Half-Life =     0.082 Days (at 7E11 mol/cm3)
      Half-Life =      1.977 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.301E+005
      Log Koc:  5.634 

 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 = 3.725 (BCF = 5306)
       log Kow used: 5.75 (estimated)

 Volatilization from Water:
    Henry LC:  3.46E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.705E+013  hours   (1.544E+012 days)
    Half-Life from Model Lake : 4.042E+014  hours   (1.684E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              90.73  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.97  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       4.05e-006       0.866        1000       
   Water     1.54            4.32e+003    1000       
   Soil      65.2            8.64e+003    1000       
   Sediment  33.3            3.89e+004    0          
     Persistence Time: 1.21e+004 hr

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