ChemSpider 2D Image | 2-benzamido-N-cyclohexyl-4,5-dimethylthiophene-3-carboxamide | C20H24N2O2S

2-benzamido-N-cyclohexyl-4,5-dimethylthiophene-3-carboxamide

  • Molecular FormulaC20H24N2O2S
  • Average mass356.482 Da
  • Monoisotopic mass356.155853 Da
  • ChemSpider ID913518

More details:

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

2-(Benzoylamino)-N-cyclohexyl-4,5-dimethyl-3-thiophencarboxamid [German] [ACD/IUPAC Name]
2-(Benzoylamino)-N-cyclohexyl-4,5-dimethyl-3-thiophenecarboxamide [ACD/IUPAC Name]
2-(Benzoylamino)-N-cyclohexyl-4,5-diméthyl-3-thiophènecarboxamide [French] [ACD/IUPAC Name]
2-(Benzoylamino)-N-cyclohexyl-4,5-dimethylthiophene-3-carboxamide
2-benzamido-N-cyclohexyl-4,5-dimethylthiophene-3-carboxamide
3-Thiophenecarboxamide, 2-(benzoylamino)-N-cyclohexyl-4,5-dimethyl- [ACD/Index Name]
2-Benzoylamino-4,5-dimethyl-thiophene-3-carboxylic acid cyclohexylamide
301212-20-4 [RN]
N-cyclohexyl-4,5-dimethyl-2-[(phenylcarbonyl)amino]thiophene-3-carboxamide
YCQJYQCJFVAFRC-UHFFFAOYSA-N

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

AH-262/32930010 [DBID]
ZINC00778027 [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: 430.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.6±3.0 kJ/mol
    Flash Point: 214.2±28.7 °C
    Index of Refraction: 1.608
    Molar Refractivity: 101.4±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.80
    ACD/LogD (pH 5.5): 4.64
    ACD/BCF (pH 5.5): 1977.78
    ACD/KOC (pH 5.5): 7961.61
    ACD/LogD (pH 7.4): 4.64
    ACD/BCF (pH 7.4): 1977.77
    ACD/KOC (pH 7.4): 7961.57
    Polar Surface Area: 86 Å2
    Polarizability: 40.2±0.5 10-24cm3
    Surface Tension: 53.4±5.0 dyne/cm
    Molar Volume: 293.3±5.0 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) =  5.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  590.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.21E-013  (Modified Grain method)
    Subcooled liquid VP: 1.34E-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):  0.252
       log Kow used: 5.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3931 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.10E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.836E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.10  (KowWin est)
  Log Kaw used:  -10.066  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.166
      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)    :   0.1399
   Biowin6 (MITI Non-Linear Model):   0.0235
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8628
 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):  1.79E-008 Pa (1.34E-010 mm Hg)
  Log Koa (Koawin est  ): 15.166
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  168 
       Octanol/air (Koa) model:  360 
   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 = 203.6889 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.630 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    :  1087
      Log Koc:  3.036 

 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 = 3.223 (BCF = 1673)
       log Kow used: 5.10 (estimated)

 Volatilization from Water:
    Henry LC:  2.1E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.264E+008  hours   (2.193E+007 days)
    Half-Life from Model Lake : 5.743E+009  hours   (2.393E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              80.63  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    79.94  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       0.0189          1.26         1000       
   Water     7.59            1.44e+003    1000       
   Soil      63.6            2.88e+003    1000       
   Sediment  28.8            1.3e+004     0          
     Persistence Time: 2.55e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement