ChemSpider 2D Image | N-[1-Benzyl-5-oxo-2-phenyl-4-(trifluoromethyl)-4,5-dihydro-1H-imidazol-4-yl]-2-thiophenecarboxamide | C22H16F3N3O2S

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

  • Molecular FormulaC22H16F3N3O2S
  • Average mass443.441 Da
  • Monoisotopic mass443.091522 Da
  • ChemSpider ID2234831

More details:

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

2-Thiophenecarboxamide, N-[4,5-dihydro-5-oxo-2-phenyl-1-(phenylmethyl)-4-(trifluoromethyl)-1H-imidazol-4-yl]- [ACD/Index Name]
N-[1-Benzyl-5-oxo-2-phenyl-4-(trifluormethyl)-4,5-dihydro-1H-imidazol-4-yl]-2-thiophencarboxamid [German] [ACD/IUPAC Name]
N-[1-Benzyl-5-oxo-2-phenyl-4-(trifluoromethyl)-4,5-dihydro-1H-imidazol-4-yl]-2-thiophenecarboxamide [ACD/IUPAC Name]
N-[1-Benzyl-5-oxo-2-phényl-4-(trifluorométhyl)-4,5-dihydro-1H-imidazol-4-yl]-2-thiophènecarboxamide [French] [ACD/IUPAC Name]
712346-95-7 [RN]
N-[1-benzyl-5-oxo-2-phenyl-4-(trifluoromethyl)-4,5-dihydro-1H-imidazol-4-yl]thiophene-2-carboxamide
N-[1-benzyl-5-oxo-2-phenyl-4-(trifluoromethyl)imidazol-4-yl]thiophene-2-carboxamide
N-[5-oxo-2-phenyl-1-benzyl-4-(trifluoromethyl)(2-imidazolin-4-yl)]-2-thienylcarboxamide
Thiophene-2-carboxylic acid (1-benzyl-5-oxo-2-phenyl-4-trifluoromethyl-4,5-dihydro-1H-imidazol-4-yl)-amide

    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: 1.628
    Molar Refractivity: 114.0±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.56
    ACD/LogD (pH 5.5): 3.69
    ACD/BCF (pH 5.5): 373.97
    ACD/KOC (pH 5.5): 2416.69
    ACD/LogD (pH 7.4): 3.68
    ACD/BCF (pH 7.4): 368.78
    ACD/KOC (pH 7.4): 2383.16
    Polar Surface Area: 90 Å2
    Polarizability: 45.2±0.5 10-24cm3
    Surface Tension: 48.9±7.0 dyne/cm
    Molar Volume: 321.1±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) =  5.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  607.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.19E-013  (Modified Grain method)
    Subcooled liquid VP: 4.76E-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):  0.08029
       log Kow used: 5.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.034082 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.88E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.648E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.05  (KowWin est)
  Log Kaw used:  -8.929  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.979
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5086
   Biowin2 (Non-Linear Model)     :   0.1544
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4297  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2008  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1830
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4455
 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):  6.35E-009 Pa (4.76E-011 mm Hg)
  Log Koa (Koawin est  ): 13.979
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  473 
       Octanol/air (Koa) model:  23.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.6577 E-12 cm3/molecule-sec
      Half-Life =     0.494 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.926 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.311E+006
      Log Koc:  6.118 

 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 = 3.186 (BCF = 1534)
       log Kow used: 5.05 (estimated)

 Volatilization from Water:
    Henry LC:  2.88E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.281E+007  hours   (1.784E+006 days)
    Half-Life from Model Lake :  4.67E+008  hours   (1.946E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              79.23  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.54  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       0.0474          11.9         1000       
   Water     3.63            4.32e+003    1000       
   Soil      76.6            8.64e+003    1000       
   Sediment  19.7            3.89e+004    0          
     Persistence Time: 6.97e+003 hr

    Click to predict properties on the Chemicalize site


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