ChemSpider 2D Image | N-Benzyl-N-pentylcyclohexanamine | C18H29N

N-Benzyl-N-pentylcyclohexanamine

  • Molecular FormulaC18H29N
  • Average mass259.430 Da
  • Monoisotopic mass259.230011 Da
  • ChemSpider ID40290

More details:






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

Benzenemethanamine, N-cyclohexyl-N-pentyl- [ACD/Index Name]
N-Benzyl-N-pentylcyclohexanamin [German] [ACD/IUPAC Name]
N-Benzyl-N-pentylcyclohexanamine [ACD/IUPAC Name]
N-Benzyl-N-pentylcyclohexanamine [French] [ACD/IUPAC Name]
63019-05-6 [RN]
Benzylamine, N-cyclohexyl-N-pentyl-
N,N-Pentylbenzylcyclohexylamine
N-Amyl-N-benzylcyclohexylamine

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

Density: 0.9±0.1 g/cm3
Boiling Point: 352.7±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.8±3.0 kJ/mol
Flash Point: 151.0±16.2 °C
Index of Refraction: 1.524
Molar Refractivity: 84.1±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.16
ACD/LogD (pH 5.5): 2.68
ACD/BCF (pH 5.5): 12.45
ACD/KOC (pH 5.5): 30.40
ACD/LogD (pH 7.4): 4.01
ACD/BCF (pH 7.4): 267.70
ACD/KOC (pH 7.4): 653.69
Polar Surface Area: 3 Å2
Polarizability: 33.4±0.5 10-24cm3
Surface Tension: 37.1±5.0 dyne/cm
Molar Volume: 275.2±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) =  5.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  342.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  85.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.29E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000203 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):  1.667
       log Kow used: 5.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6567 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.66E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.083E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.98  (KowWin est)
  Log Kaw used:  -3.168  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.148
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6553
   Biowin2 (Non-Linear Model)     :   0.6780
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6914  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4594  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1500
   Biowin6 (MITI Non-Linear Model):   0.0733
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3590
 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):  0.0271 Pa (0.000203 mm Hg)
  Log Koa (Koawin est  ): 9.148
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000111 
       Octanol/air (Koa) model:  0.000345 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00399 
       Mackay model           :  0.00879 
       Octanol/air (Koa) model:  0.0269 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 128.7185 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.997 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00639 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.55E+004
      Log Koc:  4.550 

 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 = 3.905 (BCF = 8034)
       log Kow used: 5.98 (estimated)

 Volatilization from Water:
    Henry LC:  1.66E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      58.45  hours   (2.436 days)
    Half-Life from Model Lake :      772.7  hours   (32.2 days)

 Removal In Wastewater Treatment:
    Total removal:              92.07  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.28  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0402          1.99         1000       
   Water     4.16            900          1000       
   Soil      36.4            1.8e+003     1000       
   Sediment  59.4            8.1e+003     0          
     Persistence Time: 2.38e+003 hr




                    

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