ChemSpider 2D Image | N-Cyclohexyl-2-{[4-(2-methyl-2-propanyl)benzoyl]amino}benzamide | C24H30N2O2

N-Cyclohexyl-2-{[4-(2-methyl-2-propanyl)benzoyl]amino}benzamide

  • Molecular FormulaC24H30N2O2
  • Average mass378.507 Da
  • Monoisotopic mass378.230713 Da
  • ChemSpider ID1404319

More details:






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

Benzamide, N-cyclohexyl-2-[[4-(1,1-dimethylethyl)benzoyl]amino]- [ACD/Index Name]
N-Cyclohexyl-2-{[4-(2-methyl-2-propanyl)benzoyl]amino}benzamid [German] [ACD/IUPAC Name]
N-Cyclohexyl-2-{[4-(2-methyl-2-propanyl)benzoyl]amino}benzamide [ACD/IUPAC Name]
N-Cyclohexyl-2-{[4-(2-méthyl-2-propanyl)benzoyl]amino}benzamide [French] [ACD/IUPAC Name]
(2-{[4-(tert-butyl)phenyl]carbonylamino}phenyl)-N-cyclohexylcarboxamide
2-[(4-tert-butylbenzoyl)amino]-N-cyclohexylbenzamide
2-{[(4-tert-butylphenyl)carbonyl]amino}-N-cyclohexylbenzamide
2-{[4-(tert-butyl)benzoyl]amino}-N-cyclohexylbenzamide
461450-93-1 [RN]
4-TERT-BUTYL-N-[2-(CYCLOHEXYLCARBAMOYL)PHENYL]BENZAMIDE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/41292989 [DBID]
ZINC02135110 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 498.3±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.6±3.0 kJ/mol
Flash Point: 138.1±26.9 °C
Index of Refraction: 1.584
Molar Refractivity: 112.5±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.13
ACD/LogD (pH 5.5): 5.41
ACD/BCF (pH 5.5): 7564.29
ACD/KOC (pH 5.5): 20797.60
ACD/LogD (pH 7.4): 5.41
ACD/BCF (pH 7.4): 7564.28
ACD/KOC (pH 7.4): 20797.55
Polar Surface Area: 58 Å2
Polarizability: 44.6±0.5 10-24cm3
Surface Tension: 48.3±5.0 dyne/cm
Molar Volume: 336.2±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) =  6.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  595.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.73E-013  (Modified Grain method)
    Subcooled liquid VP: 9.42E-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):  0.007738
       log Kow used: 6.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.11969 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.20E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.757E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.71  (KowWin est)
  Log Kaw used:  -9.475  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.185
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8037
   Biowin2 (Non-Linear Model)     :   0.7847
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0422  (months      )
   Biowin4 (Primary Survey Model) :   3.5590  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0850
   Biowin6 (MITI Non-Linear Model):   0.0154
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1967
 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):  1.26E-008 Pa (9.42E-011 mm Hg)
  Log Koa (Koawin est  ): 16.185
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  239 
       Octanol/air (Koa) model:  3.76E+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 =  40.3355 E-12 cm3/molecule-sec
      Half-Life =     0.265 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.182 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    :  5233
      Log Koc:  3.719 

 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 = 4.466 (BCF = 2.926e+004)
       log Kow used: 6.71 (estimated)

 Volatilization from Water:
    Henry LC:  8.2E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.389E+008  hours   (5.788E+006 days)
    Half-Life from Model Lake : 1.515E+009  hours   (6.314E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.66  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.89  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       0.0409          6.36         1000       
   Water     1.64            1.44e+003    1000       
   Soil      35.7            2.88e+003    1000       
   Sediment  62.6            1.3e+004     0          
     Persistence Time: 4.88e+003 hr




                    

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