ChemSpider 2D Image | N-Allyl-1-phenylcyclohexanamine | C15H21N

N-Allyl-1-phenylcyclohexanamine

  • Molecular FormulaC15H21N
  • Average mass215.334 Da
  • Monoisotopic mass215.167404 Da
  • ChemSpider ID173575

More details:






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

1-phenyl-N-(prop-2-en-1-yl)cyclohexanamine
Cyclohexanamine, 1-phenyl-N-2-propen-1-yl- [ACD/Index Name]
N-Allyl-1-phenylcyclohexanamin [German] [ACD/IUPAC Name]
N-Allyl-1-phenylcyclohexanamine [ACD/IUPAC Name]
N-Allyl-1-phénylcyclohexanamine [French] [ACD/IUPAC Name]
(phenylcyclohexyl)prop-2-enylamine
1-PHENYL-N-(PROP-2-EN-1-YL)CYCLOHEXAN-1-AMINE
2201-49-2 [RN]
Allyl-(1-phenyl-cyclohexyl)-amine
CHEMBL281855
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 322.7±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.5±3.0 kJ/mol
Flash Point: 151.7±17.5 °C
Index of Refraction: 1.540
Molar Refractivity: 69.8±0.4 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.01
ACD/LogD (pH 5.5): 0.58
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.11
ACD/LogD (pH 7.4): 1.81
ACD/BCF (pH 7.4): 5.20
ACD/KOC (pH 7.4): 35.42
Polar Surface Area: 12 Å2
Polarizability: 27.7±0.5 10-24cm3
Surface Tension: 36.9±5.0 dyne/cm
Molar Volume: 222.5±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) =  4.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  306.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  79.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000407  (Modified Grain method)
    Subcooled liquid VP: 0.00136 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):  42.65
       log Kow used: 4.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  77.045 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.21E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.704E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.61  (KowWin est)
  Log Kaw used:  -3.882  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.492
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7430
   Biowin2 (Non-Linear Model)     :   0.7571
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5576  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4318  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3801
   Biowin6 (MITI Non-Linear Model):   0.2179
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3745
 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):  0.181 Pa (0.00136 mm Hg)
  Log Koa (Koawin est  ): 8.492
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.65E-005 
       Octanol/air (Koa) model:  7.62E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000597 
       Mackay model           :  0.00132 
       Octanol/air (Koa) model:  0.00606 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 109.3472 E-12 cm3/molecule-sec
      Half-Life =     0.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.174 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): 0.000959 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7302
      Log Koc:  3.863 

 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 = 2.852 (BCF = 711.2)
       log Kow used: 4.61 (estimated)

 Volatilization from Water:
    Henry LC:  3.21E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      269.1  hours   (11.21 days)
    Half-Life from Model Lake :       3059  hours   (127.5 days)

 Removal In Wastewater Treatment:
    Total removal:              61.71  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    61.08  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0831          2.13         1000       
   Water     14.5            900          1000       
   Soil      71.4            1.8e+003     1000       
   Sediment  14              8.1e+003     0          
     Persistence Time: 1.21e+003 hr




                    

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