ChemSpider 2D Image | 1-(1-Phenylcyclohexyl)-1,2,3,4-tetrahydropyridine | C17H23N

1-(1-Phenylcyclohexyl)-1,2,3,4-tetrahydropyridine

  • Molecular FormulaC17H23N
  • Average mass241.371 Da
  • Monoisotopic mass241.183044 Da
  • ChemSpider ID118872

More details:

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

1-(1-Phenylcyclohexyl)-1,2,3,4-tetrahydropyridin [German] [ACD/IUPAC Name]
1-(1-Phenylcyclohexyl)-1,2,3,4-tetrahydropyridine [ACD/IUPAC Name]
1-(1-Phénylcyclohexyl)-1,2,3,4-tétrahydropyridine [French] [ACD/IUPAC Name]
Pyridine, 1,2,3,4-tetrahydro-1-(1-phenylcyclohexyl)- [ACD/Index Name]
85089-73-2 [RN]
N-(1-phenylcyclohexyl)-1,2,3,4-tetrahydropyridine
PCHTP

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

Density: 1.0±0.1 g/cm3
Boiling Point: 369.2±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.6±3.0 kJ/mol
Flash Point: 159.5±19.2 °C
Index of Refraction: 1.567
Molar Refractivity: 76.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.99
ACD/LogD (pH 5.5): 2.94
ACD/BCF (pH 5.5): 38.36
ACD/KOC (pH 5.5): 151.70
ACD/LogD (pH 7.4): 4.28
ACD/BCF (pH 7.4): 853.61
ACD/KOC (pH 7.4): 3375.65
Polar Surface Area: 3 Å2
Polarizability: 30.2±0.5 10-24cm3
Surface Tension: 42.3±3.0 dyne/cm
Molar Volume: 233.5±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) =  4.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  336.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  105.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.5E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000275 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):  27.39
       log Kow used: 4.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26.529 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.61E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.218E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.67  (KowWin est)
  Log Kaw used:  -3.453  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.123
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3715
   Biowin2 (Non-Linear Model)     :   0.0714
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2208  (months      )
   Biowin4 (Primary Survey Model) :   3.0629  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1881
   Biowin6 (MITI Non-Linear Model):   0.0884
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9391
 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):  0.0367 Pa (0.000275 mm Hg)
  Log Koa (Koawin est  ): 8.123
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.18E-005 
       Octanol/air (Koa) model:  3.26E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00295 
       Mackay model           :  0.0065 
       Octanol/air (Koa) model:  0.0026 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 124.4469 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.031 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00472 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.971E+004
      Log Koc:  4.295 

 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 = 2.899 (BCF = 792.9)
       log Kow used: 4.67 (estimated)

 Volatilization from Water:
    Henry LC:  8.61E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      107.2  hours   (4.468 days)
    Half-Life from Model Lake :       1300  hours   (54.17 days)

 Removal In Wastewater Treatment:
    Total removal:              64.67  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.93  percent
    Total to Air:                0.15  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0497          1.9          1000       
   Water     10.7            1.44e+003    1000       
   Soil      73.7            2.88e+003    1000       
   Sediment  15.6            1.3e+004     0          
     Persistence Time: 1.88e+003 hr

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