ChemSpider 2D Image | N-Cyclohexylcyclohexanecarboxamide | C13H23NO

N-Cyclohexylcyclohexanecarboxamide

  • Molecular FormulaC13H23NO
  • Average mass209.328 Da
  • Monoisotopic mass209.177963 Da
  • ChemSpider ID305705

More details:

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

Cyclohexanecarboxamide, N-cyclohexyl- [ACD/Index Name]
N-Cyclohexylcyclohexancarboxamid [German] [ACD/IUPAC Name]
N-Cyclohexylcyclohexanecarboxamide [ACD/IUPAC Name]
N-Cyclohexylcyclohexanecarboxamide [French] [ACD/IUPAC Name]
7474-36-4 [RN]
CYCLOHEXANECARBOXAMIDE,N-CYCLOHEXYL-
Cyclohexanecarboxylic acid cyclohexylamide
cyclohexyl-N-cyclohexylcarboxamide
MFCD02079471

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

NSC401818 [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: 380.3±9.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 62.8±3.0 kJ/mol
    Flash Point: 229.3±3.7 °C
    Index of Refraction: 1.496
    Molar Refractivity: 61.9±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.07
    ACD/LogD (pH 5.5): 3.26
    ACD/BCF (pH 5.5): 175.82
    ACD/KOC (pH 5.5): 1408.06
    ACD/LogD (pH 7.4): 3.26
    ACD/BCF (pH 7.4): 175.82
    ACD/KOC (pH 7.4): 1408.06
    Polar Surface Area: 29 Å2
    Polarizability: 24.5±0.5 10-24cm3
    Surface Tension: 36.7±5.0 dyne/cm
    Molar Volume: 211.8±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) =  3.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  359.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  120.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.79E-006  (Modified Grain method)
    Subcooled liquid VP: 7.74E-005 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):  20.46
       log Kow used: 3.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1252.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.12E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.183E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.84  (KowWin est)
  Log Kaw used:  -5.479  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.319
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8580
   Biowin2 (Non-Linear Model)     :   0.9386
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6824  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7511  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4382
   Biowin6 (MITI Non-Linear Model):   0.3716
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8530
 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):  0.0103 Pa (7.74E-005 mm Hg)
  Log Koa (Koawin est  ): 9.319
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000291 
       Octanol/air (Koa) model:  0.000512 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0104 
       Mackay model           :  0.0227 
       Octanol/air (Koa) model:  0.0393 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.0001 E-12 cm3/molecule-sec
      Half-Life =     0.267 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.209 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0166 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  801.3
      Log Koc:  2.904 

 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 = 2.259 (BCF = 181.6)
       log Kow used: 3.84 (estimated)

 Volatilization from Water:
    Henry LC:  8.12E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.043E+004  hours   (434.7 days)
    Half-Life from Model Lake : 1.139E+005  hours   (4748 days)

 Removal In Wastewater Treatment:
    Total removal:              23.33  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.06  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       0.178           6.42         1000       
   Water     15.5            900          1000       
   Soil      81.8            1.8e+003     1000       
   Sediment  2.51            8.1e+003     0          
     Persistence Time: 1.25e+003 hr

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