ChemSpider 2D Image | N-[5-Oxo-2-phenyl-1-propyl-4-(trifluoromethyl)-4,5-dihydro-1H-imidazol-4-yl]-2-thiophenecarboxamide | C18H16F3N3O2S

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

  • Molecular FormulaC18H16F3N3O2S
  • Average mass395.399 Da
  • Monoisotopic mass395.091522 Da
  • ChemSpider ID17482337

More details:

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

2-Thiophenecarboxamide, N-[4,5-dihydro-5-oxo-2-phenyl-1-propyl-4-(trifluoromethyl)-1H-imidazol-4-yl]- [ACD/Index Name]
N-[5-Oxo-2-phenyl-1-propyl-4-(trifluormethyl)-4,5-dihydro-1H-imidazol-4-yl]-2-thiophencarboxamid [German] [ACD/IUPAC Name]
N-[5-Oxo-2-phenyl-1-propyl-4-(trifluoromethyl)-4,5-dihydro-1H-imidazol-4-yl]-2-thiophenecarboxamide [ACD/IUPAC Name]
N-[5-Oxo-2-phényl-1-propyl-4-(trifluorométhyl)-4,5-dihydro-1H-imidazol-4-yl]-2-thiophènecarboxamide [French] [ACD/IUPAC Name]
895975-60-7 [RN]
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]
N-[5-oxo-2-phenyl-1-propyl-4-(trifluoromethyl)(2-imidazolin-4-yl)]-2-thienylcarboxamide
N-[5-oxo-2-phenyl-1-propyl-4-(trifluoromethyl)-4,5-dihydro-1H-imidazol-4-yl]thiophene-2-carboxamide
N-[5-oxo-2-phenyl-1-propyl-4-(trifluoromethyl)imidazol-4-yl]thiophene-2-carboxamide
Thiophene-2-carboxylic acid (5-oxo-2-phenyl-1-propyl-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: 1.604
    Molar Refractivity: 97.9±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.74
    ACD/LogD (pH 5.5): 2.94
    ACD/BCF (pH 5.5): 101.77
    ACD/KOC (pH 5.5): 952.04
    ACD/LogD (pH 7.4): 2.94
    ACD/BCF (pH 7.4): 100.91
    ACD/KOC (pH 7.4): 943.99
    Polar Surface Area: 90 Å2
    Polarizability: 38.8±0.5 10-24cm3
    Surface Tension: 46.3±7.0 dyne/cm
    Molar Volume: 284.6±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) =  4.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  546.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.01E-011  (Modified Grain method)
    Subcooled liquid VP: 1.81E-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):  0.6673
       log Kow used: 4.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.69775 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.29E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.875E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.32  (KowWin est)
  Log Kaw used:  -7.590  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.910
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4033
   Biowin2 (Non-Linear Model)     :   0.0564
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5139  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2652  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0738
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2067
 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):  2.41E-007 Pa (1.81E-009 mm Hg)
  Log Koa (Koawin est  ): 11.910
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  12.4 
       Octanol/air (Koa) model:  0.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.941 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.0095 E-12 cm3/molecule-sec
      Half-Life =     0.563 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.752 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.109E+005
      Log Koc:  5.045 

 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 = 2.627 (BCF = 423.9)
       log Kow used: 4.32 (estimated)

 Volatilization from Water:
    Henry LC:  6.29E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.851E+006  hours   (7.712E+004 days)
    Half-Life from Model Lake : 2.019E+007  hours   (8.413E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              46.35  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    45.90  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       0.0575          13.5         1000       
   Water     4.9             4.32e+003    1000       
   Soil      90.3            8.64e+003    1000       
   Sediment  4.79            3.89e+004    0          
     Persistence Time: 6.01e+003 hr

    Click to predict properties on the Chemicalize site


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