ChemSpider 2D Image | 1-Cyclohexyl-N,N-bis(cyclohexylmethyl)methanamine | C21H39N

1-Cyclohexyl-N,N-bis(cyclohexylmethyl)methanamine

  • Molecular FormulaC21H39N
  • Average mass305.541 Da
  • Monoisotopic mass305.308258 Da
  • ChemSpider ID3046557

More details:

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

1-Cyclohexyl-N,N-bis(cyclohexylmethyl)methanamin [German] [ACD/IUPAC Name]
1-Cyclohexyl-N,N-bis(cyclohexylmethyl)methanamine [ACD/IUPAC Name]
1-Cyclohexyl-N,N-bis(cyclohexylméthyl)méthanamine [French] [ACD/IUPAC Name]
Cyclohexanemethanamine, N,N-bis(cyclohexylmethyl)- [ACD/Index Name]
3218-01-7 [RN]
Tris-(cyclohexylmethyl)-amine

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

Density: 0.9±0.1 g/cm3
Boiling Point: 337.3±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.1±3.0 kJ/mol
Flash Point: 142.3±9.1 °C
Index of Refraction: 1.493
Molar Refractivity: 96.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 7.84
ACD/LogD (pH 5.5): 4.18
ACD/BCF (pH 5.5): 162.89
ACD/KOC (pH 5.5): 178.76
ACD/LogD (pH 7.4): 4.97
ACD/BCF (pH 7.4): 1003.11
ACD/KOC (pH 7.4): 1100.84
Polar Surface Area: 3 Å2
Polarizability: 38.3±0.5 10-24cm3
Surface Tension: 36.0±3.0 dyne/cm
Molar Volume: 332.7±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) =  8.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  372.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  105.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.09E-006  (Modified Grain method)
    Subcooled liquid VP: 3.77E-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):  0.009095
       log Kow used: 8.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.34632 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.13E-004  atm-m3/mole
   Group Method:   1.04E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.692E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.32  (KowWin est)
  Log Kaw used:  -1.678  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.998
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3968
   Biowin2 (Non-Linear Model)     :   0.0278
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2691  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1189  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1998
   Biowin6 (MITI Non-Linear Model):   0.0638
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8427
 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):  0.00503 Pa (3.77E-005 mm Hg)
  Log Koa (Koawin est  ): 9.998
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000597 
       Octanol/air (Koa) model:  0.00244 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0211 
       Mackay model           :  0.0456 
       Octanol/air (Koa) model:  0.164 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 130.0780 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.987 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0333 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.112E+006
      Log Koc:  6.046 

 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 = 3.001 (BCF = 1001)
       log Kow used: 8.32 (estimated)

 Volatilization from Water:
    Henry LC:  0.000104 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      11.62  hours
    Half-Life from Model Lake :      273.4  hours   (11.39 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       0.0298          1.97         1000       
   Water     1.91            900          1000       
   Soil      28              1.8e+003     1000       
   Sediment  70              8.1e+003     0          
     Persistence Time: 3.09e+003 hr

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