ChemSpider 2D Image | 4,4-Dimethylcyclohexanamine | C8H17N

4,4-Dimethylcyclohexanamine

  • Molecular FormulaC8H17N
  • Average mass127.227 Da
  • Monoisotopic mass127.136101 Da
  • ChemSpider ID372721

More details:

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

20615-18-3 [RN]
4,4-dimethylcyclohexan-1-amine
4,4-Dimethylcyclohexanamin [German] [ACD/IUPAC Name]
4,4-Dimethylcyclohexanamine [ACD/IUPAC Name]
4,4-Diméthylcyclohexanamine [French] [ACD/IUPAC Name]
Cyclohexanamine, 4,4-dimethyl- [ACD/Index Name]
[20615-18-3] [RN]
25834-99-5 [RN]
4,4-Dimethylcyclohexylamine
4,4-Dimethyl-cyclohexylamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
NSC129973 [DBID]

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

    Density: 0.8±0.1 g/cm3
    Boiling Point: 160.5±8.0 °C at 760 mmHg
    Vapour Pressure: 2.4±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 39.7±3.0 kJ/mol
    Flash Point: 30.2±9.7 °C
    Index of Refraction: 1.445
    Molar Refractivity: 40.5±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 2
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 2.43
    ACD/LogD (pH 5.5): -0.82
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.57
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 26 Å2
    Polarizability: 16.1±0.5 10-24cm3
    Surface Tension: 28.8±3.0 dyne/cm
    Molar Volume: 152.4±3.0 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) =  2.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  170.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  1.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.52  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7006
       log Kow used: 2.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17687 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.43E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.632E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.50  (KowWin est)
  Log Kaw used:  -3.003  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.503
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6569
   Biowin2 (Non-Linear Model)     :   0.6431
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7303  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5540  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5267
   Biowin6 (MITI Non-Linear Model):   0.4558
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0794
 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):  184 Pa (1.38 mm Hg)
  Log Koa (Koawin est  ): 5.503
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.63E-008 
       Octanol/air (Koa) model:  7.82E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.89E-007 
       Mackay model           :  1.3E-006 
       Octanol/air (Koa) model:  6.25E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.2825 E-12 cm3/molecule-sec
      Half-Life =     0.197 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.365 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.47E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  95.96
      Log Koc:  1.982 

 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 = 1.227 (BCF = 16.85)
       log Kow used: 2.50 (estimated)

 Volatilization from Water:
    Henry LC:  2.43E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      28.33  hours   (1.18 days)
    Half-Life from Model Lake :      403.6  hours   (16.82 days)

 Removal In Wastewater Treatment:
    Total removal:               4.37  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.97  percent
    Total to Air:                1.31  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.3             4.73         1000       
   Water     22.3            900          1000       
   Soil      77.2            1.8e+003     1000       
   Sediment  0.183           8.1e+003     0          
     Persistence Time: 861 hr

    Click to predict properties on the Chemicalize site


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