ChemSpider 2D Image | N-Allyl-N-methyl-1-phenylcyclohexanamine | C16H23N

N-Allyl-N-methyl-1-phenylcyclohexanamine

  • Molecular FormulaC16H23N
  • Average mass229.361 Da
  • Monoisotopic mass229.183044 Da
  • ChemSpider ID2288382

More details:

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

Cyclohexanamine, N-methyl-1-phenyl-N-2-propen-1-yl- [ACD/Index Name]
N-Allyl-N-methyl-1-phenylcyclohexanamin [German] [ACD/IUPAC Name]
N-Allyl-N-methyl-1-phenylcyclohexanamine [ACD/IUPAC Name]
N-Allyl-N-méthyl-1-phénylcyclohexanamine [French] [ACD/IUPAC Name]
N-methyl-1-phenyl-N-(prop-2-en-1-yl)cyclohexanamine
Allyl-methyl-(1-phenyl-cyclohexyl)-amine

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

Density: 1.0±0.1 g/cm3
Boiling Point: 322.4±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.4±3.0 kJ/mol
Flash Point: 135.3±18.9 °C
Index of Refraction: 1.541
Molar Refractivity: 74.7±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.71
ACD/LogD (pH 5.5): 1.55
ACD/BCF (pH 5.5): 2.26
ACD/KOC (pH 5.5): 12.37
ACD/LogD (pH 7.4): 3.25
ACD/BCF (pH 7.4): 114.60
ACD/KOC (pH 7.4): 627.70
Polar Surface Area: 3 Å2
Polarizability: 29.6±0.5 10-24cm3
Surface Tension: 37.1±5.0 dyne/cm
Molar Volume: 237.7±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) =  4.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  308.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  75.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000414  (Modified Grain method)
    Subcooled liquid VP: 0.00126 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):  23.71
       log Kow used: 4.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26.394 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.04E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.270E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.82  (KowWin est)
  Log Kaw used:  -3.541  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.361
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3772
   Biowin2 (Non-Linear Model)     :   0.0835
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2474  (months      )
   Biowin4 (Primary Survey Model) :   3.0803  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2207
   Biowin6 (MITI Non-Linear Model):   0.0981
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7062
 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):  0.168 Pa (0.00126 mm Hg)
  Log Koa (Koawin est  ): 8.361
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.79E-005 
       Octanol/air (Koa) model:  5.64E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000645 
       Mackay model           :  0.00143 
       Octanol/air (Koa) model:  0.00449 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 113.6120 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.130 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00104 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9182
      Log Koc:  3.963 

 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 = 3.015 (BCF = 1034)
       log Kow used: 4.82 (estimated)

 Volatilization from Water:
    Henry LC:  7.04E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      127.5  hours   (5.312 days)
    Half-Life from Model Lake :       1518  hours   (63.25 days)

 Removal In Wastewater Treatment:
    Total removal:              71.24  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    70.51  percent
    Total to Air:                0.10  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0502          2.06         1000       
   Water     9.92            1.44e+003    1000       
   Soil      69.7            2.88e+003    1000       
   Sediment  20.3            1.3e+004     0          
     Persistence Time: 1.98e+003 hr

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