ChemSpider 2D Image | N-Cyclohexyl-3-methylcyclohexanamine | C13H25N

N-Cyclohexyl-3-methylcyclohexanamine

  • Molecular FormulaC13H25N
  • Average mass195.344 Da
  • Monoisotopic mass195.198700 Da
  • ChemSpider ID15693879

More details:

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

861540-12-7 [RN]
Cyclohexanamine, N-cyclohexyl-3-methyl- [ACD/Index Name]
N-cyclohexyl-3-methylcyclohexan-1-amine
N-Cyclohexyl-3-methylcyclohexanamin [German] [ACD/IUPAC Name]
N-Cyclohexyl-3-methylcyclohexanamine [ACD/IUPAC Name]
N-Cyclohexyl-3-méthylcyclohexanamine [French] [ACD/IUPAC Name]
MFCD11138564

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 260.0±8.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 49.8±3.0 kJ/mol
    Flash Point: 106.2±15.8 °C
    Index of Refraction: 1.485
    Molar Refractivity: 61.7±0.4 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.18
    ACD/LogD (pH 5.5): 1.25
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 4.38
    ACD/LogD (pH 7.4): 1.29
    ACD/BCF (pH 7.4): 1.03
    ACD/KOC (pH 7.4): 4.82
    Polar Surface Area: 12 Å2
    Polarizability: 24.5±0.5 10-24cm3
    Surface Tension: 32.4±5.0 dyne/cm
    Molar Volume: 215.3±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) =  4.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  268.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  34.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00839  (Modified Grain method)
    Subcooled liquid VP: 0.0102 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):  38.63
       log Kow used: 4.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  618.56 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.30E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.583E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.78  (KowWin est)
  Log Kaw used:  -2.525  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.305
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8084
   Biowin2 (Non-Linear Model)     :   0.7932
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7919  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6092  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3795
   Biowin6 (MITI Non-Linear Model):   0.1627
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0280
 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):  1.36 Pa (0.0102 mm Hg)
  Log Koa (Koawin est  ): 7.305
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.21E-006 
       Octanol/air (Koa) model:  4.95E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.97E-005 
       Mackay model           :  0.000176 
       Octanol/air (Koa) model:  0.000396 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 133.4112 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.962 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000128 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  415.1
      Log Koc:  2.618 

 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 = 2.984 (BCF = 963.5)
       log Kow used: 4.78 (estimated)

 Volatilization from Water:
    Henry LC:  7.3E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      12.64  hours
    Half-Life from Model Lake :        255  hours   (10.63 days)

 Removal In Wastewater Treatment:
    Total removal:              70.04  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    68.43  percent
    Total to Air:                1.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.206           1.92         1000       
   Water     18.2            360          1000       
   Soil      68.7            720          1000       
   Sediment  12.9            3.24e+003    0          
     Persistence Time: 504 hr

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