ChemSpider 2D Image | N-[1-(2-Furylmethyl)-5-oxo-2-phenyl-4-(trifluoromethyl)-4,5-dihydro-1H-imidazol-4-yl]cyclohexanecarboxamide | C22H22F3N3O3

N-[1-(2-Furylmethyl)-5-oxo-2-phenyl-4-(trifluoromethyl)-4,5-dihydro-1H-imidazol-4-yl]cyclohexanecarboxamide

  • Molecular FormulaC22H22F3N3O3
  • Average mass433.424 Da
  • Monoisotopic mass433.161316 Da
  • ChemSpider ID17487150

More details:

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

Cyclohexanecarboxamide, N-[1-(2-furanylmethyl)-4,5-dihydro-5-oxo-2-phenyl-4-(trifluoromethyl)-1H-imidazol-4-yl]- [ACD/Index Name]
N-[1-(2-Furylmethyl)-5-oxo-2-phenyl-4-(trifluormethyl)-4,5-dihydro-1H-imidazol-4-yl]cyclohexancarboxamid [German] [ACD/IUPAC Name]
N-[1-(2-Furylmethyl)-5-oxo-2-phenyl-4-(trifluoromethyl)-4,5-dihydro-1H-imidazol-4-yl]cyclohexanecarboxamide [ACD/IUPAC Name]
N-[1-(2-Furylméthyl)-5-oxo-2-phényl-4-(trifluorométhyl)-4,5-dihydro-1H-imidazol-4-yl]cyclohexanecarboxamide [French] [ACD/IUPAC Name]
903584-53-2 [RN]
AGN-PC-00Z1SX
AKOS001765375
AKOS022022667
AO-022/43453223
Cyclohexanecarboxylic acid (1-furan-2-ylmethyl-5-oxo-2-phenyl-4-trifluoromethyl-4,5-dihydro-1H-imidazol-4-yl)-amide
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.603
    Molar Refractivity: 107.6±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.03
    ACD/LogD (pH 5.5): 3.34
    ACD/BCF (pH 5.5): 201.92
    ACD/KOC (pH 5.5): 1554.70
    ACD/LogD (pH 7.4): 3.34
    ACD/BCF (pH 7.4): 201.83
    ACD/KOC (pH 7.4): 1554.02
    Polar Surface Area: 75 Å2
    Polarizability: 42.6±0.5 10-24cm3
    Surface Tension: 46.8±7.0 dyne/cm
    Molar Volume: 313.1±7.0 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) =  4.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  572.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.56E-012  (Modified Grain method)
    Subcooled liquid VP: 3.93E-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):  0.1089
       log Kow used: 4.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.56526 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.86E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.170E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.97  (KowWin est)
  Log Kaw used:  -7.702  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.672
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3852
   Biowin2 (Non-Linear Model)     :   0.0337
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4298  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2103  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0832
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7471
 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):  5.24E-008 Pa (3.93E-010 mm Hg)
  Log Koa (Koawin est  ): 12.672
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  57.3 
       Octanol/air (Koa) model:  1.15 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.989 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 124.1628 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.034 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  3.209E+006
      Log Koc:  6.506 

 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 = 3.124 (BCF = 1329)
       log Kow used: 4.97 (estimated)

 Volatilization from Water:
    Henry LC:  4.86E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.508E+006  hours   (1.045E+005 days)
    Half-Life from Model Lake : 2.736E+007  hours   (1.14E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              76.73  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    76.06  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       0.0151          2.07         1000       
   Water     4.33            4.32e+003    1000       
   Soil      76              8.64e+003    1000       
   Sediment  19.7            3.89e+004    0          
     Persistence Time: 5.85e+003 hr

    Click to predict properties on the Chemicalize site


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