ChemSpider 2D Image | N-Benzyl-4-(2-methyl-2-butanyl)cyclohexanamine | C18H29N

N-Benzyl-4-(2-methyl-2-butanyl)cyclohexanamine

  • Molecular FormulaC18H29N
  • Average mass259.430 Da
  • Monoisotopic mass259.230011 Da
  • ChemSpider ID3985240

More details:






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

Benzenemethanamine, N-[4-(1,1-dimethylpropyl)cyclohexyl]- [ACD/Index Name]
N-Benzyl-4-(2-methyl-2-butanyl)cyclohexanamin [German] [ACD/IUPAC Name]
N-Benzyl-4-(2-methyl-2-butanyl)cyclohexanamine [ACD/IUPAC Name]
N-Benzyl-4-(2-méthyl-2-butanyl)cyclohexanamine [French] [ACD/IUPAC Name]
1076191-73-5 [RN]
MFCD12735675

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

Density: 0.9±0.1 g/cm3
Boiling Point: 353.0±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: 167.5±14.7 °C
Index of Refraction: 1.517
Molar Refractivity: 83.9±0.4 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.83
ACD/LogD (pH 5.5): 2.45
ACD/BCF (pH 5.5): 7.83
ACD/KOC (pH 5.5): 20.17
ACD/LogD (pH 7.4): 3.02
ACD/BCF (pH 7.4): 28.77
ACD/KOC (pH 7.4): 74.08
Polar Surface Area: 12 Å2
Polarizability: 33.3±0.5 10-24cm3
Surface Tension: 35.2±5.0 dyne/cm
Molar Volume: 277.4±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) =  6.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  337.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  93.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.67E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000262 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):  1.383
       log Kow used: 6.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.8379 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.400E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.08  (KowWin est)
  Log Kaw used:  -3.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.464
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7220
   Biowin2 (Non-Linear Model)     :   0.6249
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4602  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3682  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1811
   Biowin6 (MITI Non-Linear Model):   0.0392
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2010
 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):  0.0349 Pa (0.000262 mm Hg)
  Log Koa (Koawin est  ): 9.464
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.59E-005 
       Octanol/air (Koa) model:  0.000714 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00309 
       Mackay model           :  0.00682 
       Octanol/air (Koa) model:  0.0541 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 114.7399 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.119 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00496 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.342E+004
      Log Koc:  4.524 

 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 = 3.978 (BCF = 9512)
       log Kow used: 6.08 (estimated)

 Volatilization from Water:
    Henry LC:  1.01E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      95.01  hours   (3.959 days)
    Half-Life from Model Lake :       1172  hours   (48.82 days)

 Removal In Wastewater Treatment:
    Total removal:              92.47  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.69  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0422          2.24         1000       
   Water     3.76            900          1000       
   Soil      34.7            1.8e+003     1000       
   Sediment  61.5            8.1e+003     0          
     Persistence Time: 2.5e+003 hr




                    

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