ChemSpider 2D Image | N-Cyclohexyl-3,5-bis(2-methyl-2-propanyl)benzamide | C21H33NO

N-Cyclohexyl-3,5-bis(2-methyl-2-propanyl)benzamide

  • Molecular FormulaC21H33NO
  • Average mass315.493 Da
  • Monoisotopic mass315.256226 Da
  • ChemSpider ID1419903

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

Benzamide, N-cyclohexyl-3,5-bis(1,1-dimethylethyl)- [ACD/Index Name]
N-Cyclohexyl-3,5-bis(2-methyl-2-propanyl)benzamid [German] [ACD/IUPAC Name]
N-Cyclohexyl-3,5-bis(2-methyl-2-propanyl)benzamide [ACD/IUPAC Name]
N-Cyclohexyl-3,5-bis(2-méthyl-2-propanyl)benzamide [French] [ACD/IUPAC Name]
3,5-ditert-butyl-N-cyclohexylbenzamide
3,5-di-tert-butyl-N-cyclohexylbenzamide
667895-60-5 [RN]
AC1LYCRF
AGN-PC-0K9DVK
AKOS005715655
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AP-518/41793810 [DBID]
ZINC02183352 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 400.3±34.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.1±3.0 kJ/mol
    Flash Point: 249.9±10.6 °C
    Index of Refraction: 1.520
    Molar Refractivity: 97.9±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 6.30
    ACD/LogD (pH 5.5): 5.73
    ACD/BCF (pH 5.5): 13251.13
    ACD/KOC (pH 5.5): 31066.85
    ACD/LogD (pH 7.4): 5.73
    ACD/BCF (pH 7.4): 13251.13
    ACD/KOC (pH 7.4): 31066.85
    Polar Surface Area: 29 Å2
    Polarizability: 38.8±0.5 10-24cm3
    Surface Tension: 37.3±5.0 dyne/cm
    Molar Volume: 321.9±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) =  7.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  438.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.27E-008  (Modified Grain method)
    Subcooled liquid VP: 9.33E-007 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):  0.005892
       log Kow used: 7.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.15733 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.89E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.599E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.29  (KowWin est)
  Log Kaw used:  -5.618  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.908
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4396
   Biowin2 (Non-Linear Model)     :   0.0974
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0235  (months      )
   Biowin4 (Primary Survey Model) :   3.2911  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1736
   Biowin6 (MITI Non-Linear Model):   0.0333
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7246
 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):  0.000124 Pa (9.33E-007 mm Hg)
  Log Koa (Koawin est  ): 12.908
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0241 
       Octanol/air (Koa) model:  1.99 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.466 
       Mackay model           :  0.659 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.5917 E-12 cm3/molecule-sec
      Half-Life =     0.361 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.337 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.562 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.667E+004
      Log Koc:  4.222 

 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 = 4.409 (BCF = 2.565e+004)
       log Kow used: 7.29 (estimated)

 Volatilization from Water:
    Henry LC:  5.89E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.766E+004  hours   (735.8 days)
    Half-Life from Model Lake : 1.928E+005  hours   (8033 days)

 Removal In Wastewater Treatment:
    Total removal:              93.94  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.16  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       0.0521          8.68         1000       
   Water     1.4             1.44e+003    1000       
   Soil      34.4            2.88e+003    1000       
   Sediment  64.1            1.3e+004     0          
     Persistence Time: 5.07e+003 hr

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