ChemSpider 2D Image | N,N'-(1S,2S)-1,2-Cyclohexanediylbis[4-(2-methyl-2-propanyl)benzamide] | C28H38N2O2

N,N'-(1S,2S)-1,2-Cyclohexanediylbis[4-(2-methyl-2-propanyl)benzamide]

  • Molecular FormulaC28H38N2O2
  • Average mass434.613 Da
  • Monoisotopic mass434.293335 Da
  • ChemSpider ID5029651

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

Benzamide, N,N'-(1S,2S)-1,2-cyclohexanediylbis[4-(1,1-dimethylethyl)- [ACD/Index Name]
N,N'-(1S,2S)-1,2-Cyclohexandiylbis[4-(2-methyl-2-propanyl)benzamid] [German] [ACD/IUPAC Name]
N,N'-(1S,2S)-1,2-Cyclohexanediylbis[4-(2-methyl-2-propanyl)benzamide] [ACD/IUPAC Name]
N,N'-(1S,2S)-1,2-Cyclohexanediylbis[4-(2-méthyl-2-propanyl)benzamide] [French] [ACD/IUPAC Name]
229340-62-9 [RN]
4-tert-butyl-N-[(1S,2S)-2-[(4-tert-butylbenzoyl)amino]cyclohexyl]benzamide
4-tert-butyl-N-{2-[(4-tert-butylbenzoyl)amino]cyclohexyl}benzamide
AC1O6TMU
AKOS000494272
MCULE-5066828572
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/41044340 [DBID]
ZINC04657040 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 613.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.0±3.0 kJ/mol
    Flash Point: 161.8±31.7 °C
    Index of Refraction: 1.566
    Molar Refractivity: 131.0±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 6.30
    ACD/LogD (pH 5.5): 6.10
    ACD/BCF (pH 5.5): 25410.94
    ACD/KOC (pH 5.5): 49510.73
    ACD/LogD (pH 7.4): 6.10
    ACD/BCF (pH 7.4): 25410.94
    ACD/KOC (pH 7.4): 49510.73
    Polar Surface Area: 58 Å2
    Polarizability: 51.9±0.5 10-24cm3
    Surface Tension: 45.0±5.0 dyne/cm
    Molar Volume: 401.8±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) =  7.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  627.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  272.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.7E-014  (Modified Grain method)
    Subcooled liquid VP: 1.41E-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):  0.0006133
       log Kow used: 7.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.018199 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.16E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.518E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.59  (KowWin est)
  Log Kaw used:  -9.599  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.189
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5931
   Biowin2 (Non-Linear Model)     :   0.2267
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7060  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3247  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0204
   Biowin6 (MITI Non-Linear Model):   0.0034
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6102
 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):  1.88E-009 Pa (1.41E-011 mm Hg)
  Log Koa (Koawin est  ): 17.189
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.6E+003 
       Octanol/air (Koa) model:  3.79E+004 
   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 =  49.5550 E-12 cm3/molecule-sec
      Half-Life =     0.216 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.590 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    :  3.367E+004
      Log Koc:  4.527 

 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 = 4.001 (BCF = 1.002e+004)
       log Kow used: 7.59 (estimated)

 Volatilization from Water:
    Henry LC:  6.16E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.981E+008  hours   (8.256E+006 days)
    Half-Life from Model Lake : 2.162E+009  hours   (9.007E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.99  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.21  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       0.0166          5.18         1000       
   Water     0.735           4.32e+003    1000       
   Soil      42.7            8.64e+003    1000       
   Sediment  56.6            3.89e+004    0          
     Persistence Time: 1.14e+004 hr

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