ChemSpider 2D Image | 5-Benzyl-2-[(cyclohexylcarbonyl)amino]-4-methyl-3-thiophenecarboxamide | C20H24N2O2S

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

  • Molecular FormulaC20H24N2O2S
  • Average mass356.482 Da
  • Monoisotopic mass356.155853 Da
  • ChemSpider ID874969

More details:

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

3-Thiophenecarboxamide, 2-[(cyclohexylcarbonyl)amino]-4-methyl-5-(phenylmethyl)- [ACD/Index Name]
5-Benzyl-2-[(cyclohexylcarbonyl)amino]-4-methyl-3-thiophencarboxamid [German] [ACD/IUPAC Name]
5-Benzyl-2-[(cyclohexylcarbonyl)amino]-4-methyl-3-thiophenecarboxamide [ACD/IUPAC Name]
5-Benzyl-2-[(cyclohexylcarbonyl)amino]-4-méthyl-3-thiophènecarboxamide [French] [ACD/IUPAC Name]
2-(cyclohexylcarbonylamino)-4-methyl-5-benzylthiophene-3-carboxamide
433957-27-8 [RN]
5-benzyl-2-(cyclohexanecarbonylamino)-4-methylthiophene-3-carboxamide
5-Benzyl-2-(cyclohexanecarbonyl-amino)-4-methyl-thiophene-3-carboxylic acid amide
5-benzyl-2-[(cyclohexylcarbonyl)amino]-4-methylthiophene-3-carboxamide
5-BENZYL-2-CYCLOHEXANEAMIDO-4-METHYLTHIOPHENE-3-CARBOXAMIDE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/40925065 [DBID]
BAS 04054163 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 523.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.8±3.0 kJ/mol
    Flash Point: 270.7±30.1 °C
    Index of Refraction: 1.631
    Molar Refractivity: 102.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.93
    ACD/LogD (pH 5.5): 4.02
    ACD/BCF (pH 5.5): 672.50
    ACD/KOC (pH 5.5): 3678.43
    ACD/LogD (pH 7.4): 4.02
    ACD/BCF (pH 7.4): 672.50
    ACD/KOC (pH 7.4): 3678.43
    Polar Surface Area: 100 Å2
    Polarizability: 40.8±0.5 10-24cm3
    Surface Tension: 57.2±3.0 dyne/cm
    Molar Volume: 288.9±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) =  4.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  593.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.23E-013  (Modified Grain method)
    Subcooled liquid VP: 1.08E-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):  0.5098
       log Kow used: 4.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0424 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.90E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.972E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.74  (KowWin est)
  Log Kaw used:  -10.797  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.537
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2356
   Biowin2 (Non-Linear Model)     :   0.9981
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1753  (months      )
   Biowin4 (Primary Survey Model) :   3.6121  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0428
   Biowin6 (MITI Non-Linear Model):   0.0154
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6128
 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):  1.44E-008 Pa (1.08E-010 mm Hg)
  Log Koa (Koawin est  ): 15.537
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  208 
       Octanol/air (Koa) model:  845 
   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 = 191.8291 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.669 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    :  1.766E+004
      Log Koc:  4.247 

 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 = 2.947 (BCF = 886.1)
       log Kow used: 4.74 (estimated)

 Volatilization from Water:
    Henry LC:  3.9E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.834E+009  hours   (1.181E+008 days)
    Half-Life from Model Lake : 3.092E+010  hours   (1.288E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              67.79  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    67.18  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       0.0131          1.34         1000       
   Water     8.52            1.44e+003    1000       
   Soil      76.9            2.88e+003    1000       
   Sediment  14.6            1.3e+004     0          
     Persistence Time: 2.56e+003 hr

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