ChemSpider 2D Image | 2-(Benzoylamino)-N-cyclohexyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide | C22H26N2O2S

2-(Benzoylamino)-N-cyclohexyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

  • Molecular FormulaC22H26N2O2S
  • Average mass382.519 Da
  • Monoisotopic mass382.171509 Da
  • ChemSpider ID496466

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

2-(Benzoylamino)-N-cyclohexyl-4,5,6,7-tetrahydro-1-benzothiophen-3-carboxamid [German] [ACD/IUPAC Name]
2-(Benzoylamino)-N-cyclohexyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide [ACD/IUPAC Name]
2-(Benzoylamino)-N-cyclohexyl-4,5,6,7-tétrahydro-1-benzothiophène-3-carboxamide [French] [ACD/IUPAC Name]
Benzo[b]thiophene-3-carboxamide, 2-(benzoylamino)-N-cyclohexyl-4,5,6,7-tetrahydro- [ACD/Index Name]
296770-68-8 [RN]
2-benzamido-N-cyclohexyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
2-Benzoylamino-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid cyclohexylamide
Benzothiophene-3-carboxamide, 4,5,6,7-tetrahydro-2-benzoylamino-N-cyclohexyl-
N-cyclohexyl[2-(phenylcarbonylamino)(4,5,6,7-tetrahydrobenzo[b]thiophen-3-yl)] carboxamide
N-cyclohexyl[2-(phenylcarbonylamino)(4,5,6,7-tetrahydrobenzo[b]thiophen-3-yl)]carboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A1116/0052424 [DBID]
BAS 00584508 [DBID]
EU-0038940 [DBID]
ZINC01081045 [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: 475.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.9±3.0 kJ/mol
Flash Point: 241.4±28.7 °C
Index of Refraction: 1.626
Molar Refractivity: 108.6±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.57
ACD/LogD (pH 5.5): 5.18
ACD/BCF (pH 5.5): 5102.25
ACD/KOC (pH 5.5): 15689.46
ACD/LogD (pH 7.4): 5.18
ACD/BCF (pH 7.4): 5102.23
ACD/KOC (pH 7.4): 15689.40
Polar Surface Area: 86 Å2
Polarizability: 43.0±0.5 10-24cm3
Surface Tension: 57.1±5.0 dyne/cm
Molar Volume: 306.8±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) =  5.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  619.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  268.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.78E-014  (Modified Grain method)
    Subcooled liquid VP: 2.26E-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):  0.0316
       log Kow used: 5.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.31174 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.63E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.613E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.97  (KowWin est)
  Log Kaw used:  -10.176  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.146
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2232
   Biowin2 (Non-Linear Model)     :   0.9973
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1177  (months      )
   Biowin4 (Primary Survey Model) :   3.5745  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0924
   Biowin6 (MITI Non-Linear Model):   0.0076
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6029
 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):  3.01E-009 Pa (2.26E-011 mm Hg)
  Log Koa (Koawin est  ): 16.146
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  996 
       Octanol/air (Koa) model:  3.44E+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 = 198.9762 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.645 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    :  4507
      Log Koc:  3.654 

 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 = 3.893 (BCF = 7819)
       log Kow used: 5.97 (estimated)

 Volatilization from Water:
    Henry LC:  1.63E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.025E+008  hours   (2.927E+007 days)
    Half-Life from Model Lake : 7.664E+009  hours   (3.193E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              92.02  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.25  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       0.0146          1.29         1000       
   Water     3.06            1.44e+003    1000       
   Soil      39              2.88e+003    1000       
   Sediment  58              1.3e+004     0          
     Persistence Time: 3.82e+003 hr

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