ChemSpider 2D Image | N-Isopropyl-1-phenylcyclohexanamine | C15H23N

N-Isopropyl-1-phenylcyclohexanamine

  • Molecular FormulaC15H23N
  • Average mass217.350 Da
  • Monoisotopic mass217.183044 Da
  • ChemSpider ID521511

More details:






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

Cyclohexanamine, N-(1-methylethyl)-1-phenyl- [ACD/Index Name]
N-(Isopropyl)-1-phenylcyclohexylamine
N-Isopropyl-1-phenylcyclohexanamin [German] [ACD/IUPAC Name]
N-Isopropyl-1-phenylcyclohexanamine [ACD/IUPAC Name]
N-Isopropyl-1-phénylcyclohexanamine [French] [ACD/IUPAC Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 312.3±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.3±3.0 kJ/mol
Flash Point: 143.0±17.5 °C
Index of Refraction: 1.527
Molar Refractivity: 70.0±0.4 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.16
ACD/LogD (pH 5.5): 1.15
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.94
ACD/LogD (pH 7.4): 1.64
ACD/BCF (pH 7.4): 2.45
ACD/KOC (pH 7.4): 12.05
Polar Surface Area: 12 Å2
Polarizability: 27.8±0.5 10-24cm3
Surface Tension: 35.8±5.0 dyne/cm
Molar Volume: 227.8±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) =  4.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  299.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  71.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00075  (Modified Grain method)
    Subcooled liquid VP: 0.00204 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):  36.78
       log Kow used: 4.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  125.96 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.30E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.832E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.68  (KowWin est)
  Log Kaw used:  -3.755  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.435
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7421
   Biowin2 (Non-Linear Model)     :   0.7518
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5532  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4289  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2563
   Biowin6 (MITI Non-Linear Model):   0.1287
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5049
 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):  0.272 Pa (0.00204 mm Hg)
  Log Koa (Koawin est  ): 8.435
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.1E-005 
       Octanol/air (Koa) model:  6.68E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000398 
       Mackay model           :  0.000882 
       Octanol/air (Koa) model:  0.00532 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  92.7376 E-12 cm3/molecule-sec
      Half-Life =     0.115 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.384 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00064 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6121
      Log Koc:  3.787 

 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 = 2.900 (BCF = 795.1)
       log Kow used: 4.68 (estimated)

 Volatilization from Water:
    Henry LC:  4.3E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      202.2  hours   (8.427 days)
    Half-Life from Model Lake :       2330  hours   (97.08 days)

 Removal In Wastewater Treatment:
    Total removal:              65.09  percent
    Total biodegradation:        0.59  percent
    Total sludge adsorption:    64.43  percent
    Total to Air:                0.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.105           2.77         1000       
   Water     14              900          1000       
   Soil      70.1            1.8e+003     1000       
   Sediment  15.8            8.1e+003     0          
     Persistence Time: 1.24e+003 hr




                    

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