ChemSpider 2D Image | 1-[4-(2-Methyl-2-propanyl)-1-phenylcyclohexyl]piperidine | C21H33N

1-[4-(2-Methyl-2-propanyl)-1-phenylcyclohexyl]piperidine

  • Molecular FormulaC21H33N
  • Average mass299.493 Da
  • Monoisotopic mass299.261292 Da
  • ChemSpider ID182676

More details:

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

1-[4-(2-Methyl-2-propanyl)-1-phenylcyclohexyl]piperidin [German] [ACD/IUPAC Name]
1-[4-(2-Methyl-2-propanyl)-1-phenylcyclohexyl]piperidine [ACD/IUPAC Name]
1-[4-(2-Méthyl-2-propanyl)-1-phénylcyclohexyl]pipéridine [French] [ACD/IUPAC Name]
Piperidine, 1-[4-(1,1-dimethylethyl)-1-phenylcyclohexyl]- [ACD/Index Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 384.8±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.4±3.0 kJ/mol
Flash Point: 167.3±16.2 °C
Index of Refraction: 1.531
Molar Refractivity: 94.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.61
ACD/LogD (pH 5.5): 4.08
ACD/BCF (pH 5.5): 179.86
ACD/KOC (pH 5.5): 266.17
ACD/LogD (pH 7.4): 5.77
ACD/BCF (pH 7.4): 8816.39
ACD/KOC (pH 7.4): 13046.75
Polar Surface Area: 3 Å2
Polarizability: 37.6±0.5 10-24cm3
Surface Tension: 38.3±3.0 dyne/cm
Molar Volume: 306.5±3.0 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) =  6.67
    Log Kow (Exper. database match) =  6.67
       Exper. Ref:  Sangster (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  366.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  123.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.51E-006  (Modified Grain method)
    Subcooled liquid VP: 5.27E-005 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):  0.2534
       log Kow used: 6.67 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.70164 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.72E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.569E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.67  (exp database)
  Log Kaw used:  -3.153  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.823
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1599
   Biowin2 (Non-Linear Model)     :   0.0060
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8803  (months      )
   Biowin4 (Primary Survey Model) :   2.8256  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1038
   Biowin6 (MITI Non-Linear Model):   0.0292
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4456
 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):  0.00703 Pa (5.27E-005 mm Hg)
  Log Koa (Koawin est  ): 9.823
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000427 
       Octanol/air (Koa) model:  0.00163 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0152 
       Mackay model           :  0.033 
       Octanol/air (Koa) model:  0.116 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 105.6671 E-12 cm3/molecule-sec
      Half-Life =     0.101 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.215 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0241 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.406E+005
      Log Koc:  5.148 

 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 = 4.436 (BCF = 2.728e+004)
       log Kow used: 6.67 (expkow database)

 Volatilization from Water:
    Henry LC:  1.72E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      60.68  hours   (2.528 days)
    Half-Life from Model Lake :        807  hours   (33.63 days)

 Removal In Wastewater Treatment:
    Total removal:              93.63  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.85  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0258          2.43         1000       
   Water     1.78            1.44e+003    1000       
   Soil      31.6            2.88e+003    1000       
   Sediment  66.6            1.3e+004     0          
     Persistence Time: 4.39e+003 hr

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