ChemSpider 2D Image | 1-(3-Methyl-1-phenylcyclohexyl)piperidine | C18H27N

1-(3-Methyl-1-phenylcyclohexyl)piperidine

  • Molecular FormulaC18H27N
  • Average mass257.414 Da
  • Monoisotopic mass257.214355 Da
  • ChemSpider ID10440493

More details:

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

1-(3-Methyl-1-phenylcyclohexyl)piperidin [German] [ACD/IUPAC Name]
1-(3-Methyl-1-phenylcyclohexyl)piperidine [ACD/IUPAC Name]
1-(3-Méthyl-1-phénylcyclohexyl)pipéridine [French] [ACD/IUPAC Name]
Piperidine, 1-(3-methyl-1-phenylcyclohexyl)- [ACD/Index Name]
PIPERIDINE, 1-(3-METHYL-1-PHENYLCYCLOHEXYL)-, CIS-

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

Density: 1.0±0.1 g/cm3
Boiling Point: 349.5±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.4±3.0 kJ/mol
Flash Point: 149.4±16.2 °C
Index of Refraction: 1.538
Molar Refractivity: 81.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.38
ACD/LogD (pH 5.5): 3.08
ACD/BCF (pH 5.5): 30.98
ACD/KOC (pH 5.5): 75.49
ACD/LogD (pH 7.4): 4.77
ACD/BCF (pH 7.4): 1516.99
ACD/KOC (pH 7.4): 3697.00
Polar Surface Area: 3 Å2
Polarizability: 32.3±0.5 10-24cm3
Surface Tension: 38.0±3.0 dyne/cm
Molar Volume: 260.2±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) =  5.31
    Log Kow (Exper. database match) =  5.86
       Exper. Ref:  Sangster (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  343.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  110.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.75E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000189 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):  2.169
       log Kow used: 5.86 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.34E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.294E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.86  (exp database)
  Log Kaw used:  -3.523  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.383
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3639
   Biowin2 (Non-Linear Model)     :   0.0577
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1854  (months      )
   Biowin4 (Primary Survey Model) :   3.0398  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1606
   Biowin6 (MITI Non-Linear Model):   0.0614
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9522
 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):  0.0252 Pa (0.000189 mm Hg)
  Log Koa (Koawin est  ): 9.383
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000119 
       Octanol/air (Koa) model:  0.000593 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00428 
       Mackay model           :  0.00943 
       Octanol/air (Koa) model:  0.0453 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 104.6575 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.226 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00686 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.192E+004
      Log Koc:  4.504 

 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 = 3.812 (BCF = 6489)
       log Kow used: 5.86 (expkow database)

 Volatilization from Water:
    Henry LC:  7.34E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      129.6  hours   (5.401 days)
    Half-Life from Model Lake :       1549  hours   (64.52 days)

 Removal In Wastewater Treatment:
    Total removal:              91.46  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.68  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       0.0331          2.45         1000       
   Water     3.53            1.44e+003    1000       
   Soil      39.7            2.88e+003    1000       
   Sediment  56.7            1.3e+004     0          
     Persistence Time: 3.49e+003 hr

Click to predict properties on the Chemicalize site


Advertisement