ChemSpider 2D Image | 3-Cyclohexyl-N-(3-{[(3-cyclohexylpropanoyl)amino]methyl}-3,5,5-trimethylcyclohexyl)propanamide | C28H50N2O2

3-Cyclohexyl-N-(3-{[(3-cyclohexylpropanoyl)amino]methyl}-3,5,5-trimethylcyclohexyl)propanamide

  • Molecular FormulaC28H50N2O2
  • Average mass446.709 Da
  • Monoisotopic mass446.387238 Da
  • ChemSpider ID3473485

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

3-Cyclohexyl-N-(3-{[(3-cyclohexylpropanoyl)amino]methyl}-3,5,5-trimethylcyclohexyl)propanamid [German] [ACD/IUPAC Name]
3-Cyclohexyl-N-(3-{[(3-cyclohexylpropanoyl)amino]methyl}-3,5,5-trimethylcyclohexyl)propanamide [ACD/IUPAC Name]
3-Cyclohexyl-N-(3-{[(3-cyclohexylpropanoyl)amino]méthyl}-3,5,5-triméthylcyclohexyl)propanamide [French] [ACD/IUPAC Name]
Cyclohexanepropanamide, N-[[5-[(3-cyclohexyl-1-oxopropyl)amino]-1,3,3-trimethylcyclohexyl]methyl]- [ACD/Index Name]
330644-54-7 [RN]
3-cyclohexyl-N-[[5-(3-cyclohexylpropanoylamino)-1,3,3-trimethylcyclohexyl]methyl]propanamide
3-Cyclohexyl-N-{3-[(3-cyclohexyl-propionylamino)-methyl]-3,5,5-trimethyl-cyclohexyl}-propionamide
3-cyclohexyl-N-{5-[(3-cyclohexylpropanoylamino)methyl]-3,3,5-trimethylcyclohex yl}propanamide
3-cyclohexyl-N-{5-[(3-cyclohexylpropanoylamino)methyl]-3,3,5-trimethylcyclohexyl}propanamide
AC1N6UR3
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/13028151 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 631.8±24.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 93.4±3.0 kJ/mol
Flash Point: 156.2±23.0 °C
Index of Refraction: 1.514
Molar Refractivity: 133.1±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 7.15
ACD/LogD (pH 5.5): 7.03
ACD/BCF (pH 5.5): 130019.48
ACD/KOC (pH 5.5): 159288.59
ACD/LogD (pH 7.4): 7.03
ACD/BCF (pH 7.4): 130019.77
ACD/KOC (pH 7.4): 159288.94
Polar Surface Area: 58 Å2
Polarizability: 52.7±0.5 10-24cm3
Surface Tension: 40.7±5.0 dyne/cm
Molar Volume: 442.0±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) =  8.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  616.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.14E-014  (Modified Grain method)
    Subcooled liquid VP: 2.77E-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):  0.00013
       log Kow used: 8.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.098943 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.52E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.776E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.29  (KowWin est)
  Log Kaw used:  -7.512  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.802
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5873
   Biowin2 (Non-Linear Model)     :   0.1980
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6793  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3072  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3137
   Biowin6 (MITI Non-Linear Model):   0.0517
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5187
 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):  3.69E-009 Pa (2.77E-011 mm Hg)
  Log Koa (Koawin est  ): 15.802
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  812 
       Octanol/air (Koa) model:  1.56E+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 =  64.5194 E-12 cm3/molecule-sec
      Half-Life =     0.166 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.989 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    :  1.421E+006
      Log Koc:  6.153 

 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 = 3.042 (BCF = 1102)
       log Kow used: 8.29 (estimated)

 Volatilization from Water:
    Henry LC:  7.52E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.646E+006  hours   (6.857E+004 days)
    Half-Life from Model Lake : 1.795E+007  hours   (7.48E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.0139          3.98         1000       
   Water     0.725           4.32e+003    1000       
   Soil      41.7            8.64e+003    1000       
   Sediment  57.6            3.89e+004    0          
     Persistence Time: 1.12e+004 hr




                    

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