ChemSpider 2D Image | 3,5-ditert-butyl-N-(4-methoxyphenyl)cyclohexanecarboxamide | C22H35NO2

3,5-ditert-butyl-N-(4-methoxyphenyl)cyclohexanecarboxamide

  • Molecular FormulaC22H35NO2
  • Average mass345.519 Da
  • Monoisotopic mass345.266785 Da
  • ChemSpider ID3171964

More details:






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

3,5-ditert-butyl-N-(4-methoxyphenyl)cyclohexanecarboxamide
Cyclohexanecarboxamide, 3,5-bis(1,1-dimethylethyl)-N-(4-methoxyphenyl)- [ACD/Index Name]
N-(4-Methoxyphenyl)-3,5-bis(2-methyl-2-propanyl)cyclohexancarboxamid [German] [ACD/IUPAC Name]
N-(4-Methoxyphenyl)-3,5-bis(2-methyl-2-propanyl)cyclohexanecarboxamide [ACD/IUPAC Name]
N-(4-Méthoxyphényl)-3,5-bis(2-méthyl-2-propanyl)cyclohexanecarboxamide [French] [ACD/IUPAC Name]
[3,5-bis(tert-butyl)cyclohexyl]-N-(4-methoxyphenyl)carboxamide
3,5-di-tert-butyl-N-(4-methoxyphenyl)cyclohexanecarboxamide

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

A0344/0015852 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 479.8±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.4±3.0 kJ/mol
Flash Point: 244.0±24.0 °C
Index of Refraction: 1.524
Molar Refractivity: 104.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.59
ACD/LogD (pH 5.5): 6.13
ACD/BCF (pH 5.5): 26734.35
ACD/KOC (pH 5.5): 51342.03
ACD/LogD (pH 7.4): 6.13
ACD/BCF (pH 7.4): 26736.14
ACD/KOC (pH 7.4): 51345.47
Polar Surface Area: 38 Å2
Polarizability: 41.4±0.5 10-24cm3
Surface Tension: 39.0±3.0 dyne/cm
Molar Volume: 341.5±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) =  7.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  455.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.52E-009  (Modified Grain method)
    Subcooled liquid VP: 3.55E-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):  0.006802
       log Kow used: 7.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.041012 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.40E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.358E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.01  (KowWin est)
  Log Kaw used:  -6.582  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.592
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5572
   Biowin2 (Non-Linear Model)     :   0.4002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8990  (months      )
   Biowin4 (Primary Survey Model) :   3.3249  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2735
   Biowin6 (MITI Non-Linear Model):   0.0292
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4027
 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):  4.73E-005 Pa (3.55E-007 mm Hg)
  Log Koa (Koawin est  ): 13.592
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0634 
       Octanol/air (Koa) model:  9.59 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.696 
       Mackay model           :  0.835 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.8777 E-12 cm3/molecule-sec
      Half-Life =     0.325 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.904 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.766 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.222E+004
      Log Koc:  4.508 

 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 = 4.797 (BCF = 6.26e+004)
       log Kow used: 7.01 (estimated)

 Volatilization from Water:
    Henry LC:  6.4E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.701E+005  hours   (7085 days)
    Half-Life from Model Lake : 1.855E+006  hours   (7.73E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.85  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.07  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       0.0289          7.81         1000       
   Water     1.4             1.44e+003    1000       
   Soil      38.1            2.88e+003    1000       
   Sediment  60.5            1.3e+004     0          
     Persistence Time: 5.39e+003 hr




                    

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