ChemSpider 2D Image | 5-Benzyl-2-[(4-chlorobenzoyl)amino]-4-methyl-3-thiophenecarboxamide | C20H17ClN2O2S

5-Benzyl-2-[(4-chlorobenzoyl)amino]-4-methyl-3-thiophenecarboxamide

  • Molecular FormulaC20H17ClN2O2S
  • Average mass384.879 Da
  • Monoisotopic mass384.069916 Da
  • ChemSpider ID2195109

More details:

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

3-Thiophenecarboxamide, 2-[(4-chlorobenzoyl)amino]-4-methyl-5-(phenylmethyl)- [ACD/Index Name]
5-Benzyl-2-[(4-chlorbenzoyl)amino]-4-methyl-3-thiophencarboxamid [German] [ACD/IUPAC Name]
5-Benzyl-2-[(4-chlorobenzoyl)amino]-4-methyl-3-thiophenecarboxamide [ACD/IUPAC Name]
5-Benzyl-2-[(4-chlorobenzoyl)amino]-4-méthyl-3-thiophènecarboxamide [French] [ACD/IUPAC Name]
5-Benzyl-2-[(4-chlorobenzoyl)amino]-4-methylthiophene-3-carboxamide
2-[(4-chlorophenyl)carbonylamino]-4-methyl-5-benzylthiophene-3-carboxamide
349637-88-3 [RN]
5-BENZYL-2-(4-CHLOROBENZAMIDO)-4-METHYLTHIOPHENE-3-CARBOXAMIDE
5-Benzyl-2-(4-chloro-benzoylamino)-4-methyl-thiophene-3-carboxylic acid amide
5-benzyl-2-{[(4-chlorophenyl)carbonyl]amino}-4-methylthiophene-3-carboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04393963 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 454.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.4±3.0 kJ/mol
    Flash Point: 228.6±28.7 °C
    Index of Refraction: 1.678
    Molar Refractivity: 107.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.59
    ACD/LogD (pH 5.5): 4.60
    ACD/BCF (pH 5.5): 1847.39
    ACD/KOC (pH 5.5): 7582.26
    ACD/LogD (pH 7.4): 4.60
    ACD/BCF (pH 7.4): 1847.37
    ACD/KOC (pH 7.4): 7582.19
    Polar Surface Area: 100 Å2
    Polarizability: 42.5±0.5 10-24cm3
    Surface Tension: 59.5±3.0 dyne/cm
    Molar Volume: 284.1±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) =  4.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  621.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  269.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.1E-014  (Modified Grain method)
    Subcooled liquid VP: 1.99E-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):  0.3591
       log Kow used: 4.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.1156 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.15E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.782E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.71  (KowWin est)
  Log Kaw used:  -11.890  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.600
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0396
   Biowin2 (Non-Linear Model)     :   0.9794
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9059  (months      )
   Biowin4 (Primary Survey Model) :   3.4058  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1137
   Biowin6 (MITI Non-Linear Model):   0.0031
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8362
 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):  2.65E-009 Pa (1.99E-011 mm Hg)
  Log Koa (Koawin est  ): 16.600
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.13E+003 
       Octanol/air (Koa) model:  9.77E+003 
   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 = 177.6783 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.722 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    :  1.168E+004
      Log Koc:  4.068 

 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 = 2.928 (BCF = 847.8)
       log Kow used: 4.71 (estimated)

 Volatilization from Water:
    Henry LC:  3.15E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.646E+010  hours   (1.519E+009 days)
    Half-Life from Model Lake : 3.978E+011  hours   (1.657E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              66.44  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    65.84  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       0.00829         1.44         1000       
   Water     8.01            1.44e+003    1000       
   Soil      79.2            2.88e+003    1000       
   Sediment  12.8            1.3e+004     0          
     Persistence Time: 2.78e+003 hr

    Click to predict properties on the Chemicalize site


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