ChemSpider 2D Image | (1S,2R)-N,N-Di-sec-butyl-N',N'-dicyclohexyl-1,2-cyclohexanedicarboxamide | C28H50N2O2

(1S,2R)-N,N-Di-sec-butyl-N',N'-dicyclohexyl-1,2-cyclohexanedicarboxamide

  • Molecular FormulaC28H50N2O2
  • Average mass446.709 Da
  • Monoisotopic mass446.387238 Da
  • ChemSpider ID112965

  • defined stereocentres - 2 of 4 defined stereocentres

More details:

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

(1S,2R)-N,N-Di-sec-butyl-N',N'-dicyclohexyl-1,2-cyclohexandicarboxamid [German] [ACD/IUPAC Name]
(1S,2R)-N,N-Di-sec-butyl-N',N'-dicyclohexyl-1,2-cyclohexanedicarboxamide [ACD/IUPAC Name]
(1S,2R)-N,N-Di-sec-butyl-N',N'-dicyclohexyl-1,2-cyclohexanedicarboxamide [French] [ACD/IUPAC Name]
1,2-Cyclohexanedicarboxamide, N1,N1-dicyclohexyl-N2,N2-bis(1-methylpropyl)-, (1R,2S)- [ACD/Index Name]
(1R,2S)-2-N,2-N-di(butan-2-yl)-1-N,1-N-dicyclohexylcyclohexane-1,2-dicarboxamide
(1R,2S)-N1,N1-DICYCLOHEXYL-N2,N2-BIS(SEC-BUTYL)CYCLOHEXANE-1,2-DICARBOXAMIDE
1,2-Cyclohexanedicarboxamide, N,N-dicyclohexyl-N',N'-bis(2-methylpropyl)-, cis-
99281-50-2 [RN]

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

ETH 1810 [DBID]
Eth-1810 [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: 583.7±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.2±3.0 kJ/mol
Flash Point: 220.0±16.9 °C
Index of Refraction: 1.517
Molar Refractivity: 133.4±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 6.65
ACD/LogD (pH 5.5): 5.97
ACD/BCF (pH 5.5): 20276.48
ACD/KOC (pH 5.5): 42124.16
ACD/LogD (pH 7.4): 5.97
ACD/BCF (pH 7.4): 20276.50
ACD/KOC (pH 7.4): 42124.21
Polar Surface Area: 41 Å2
Polarizability: 52.9±0.5 10-24cm3
Surface Tension: 40.8±5.0 dyne/cm
Molar Volume: 440.7±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) =  7.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  536.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.01E-011  (Modified Grain method)
    Subcooled liquid VP: 3.17E-009 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):  0.0003894
       log Kow used: 7.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.1516 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.06E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.034E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.73  (KowWin est)
  Log Kaw used:  -7.075  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.805
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9552
   Biowin2 (Non-Linear Model)     :   0.8857
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1036  (months      )
   Biowin4 (Primary Survey Model) :   3.6141  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0385
   Biowin6 (MITI Non-Linear Model):   0.0063
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4201
 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):  4.23E-007 Pa (3.17E-009 mm Hg)
  Log Koa (Koawin est  ): 14.805
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.1 
       Octanol/air (Koa) model:  157 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 116.4775 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.102 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.211E+005
      Log Koc:  5.345 

 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 = 3.807 (BCF = 6406)
       log Kow used: 7.73 (estimated)

 Volatilization from Water:
    Henry LC:  2.06E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.007E+005  hours   (2.503E+004 days)
    Half-Life from Model Lake : 6.553E+006  hours   (2.731E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              94.00  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.22  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       0.0195          2.2          1000       
   Water     1.4             1.44e+003    1000       
   Soil      31.3            2.88e+003    1000       
   Sediment  67.3            1.3e+004     0          
     Persistence Time: 4.79e+003 hr

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