ChemSpider 2D Image | 1-[1-(3-Fluorophenyl)cyclohexyl]piperidine | C17H24FN

1-[1-(3-Fluorophenyl)cyclohexyl]piperidine

  • Molecular FormulaC17H24FN
  • Average mass261.378 Da
  • Monoisotopic mass261.189270 Da
  • ChemSpider ID353205

More details:






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

1-[1-(3-Fluorophenyl)cyclohexyl]piperidine [ACD/IUPAC Name]
1-[1-(3-Fluorophényl)cyclohexyl]pipéridine [French] [ACD/IUPAC Name]
1-[1-(3-Fluorphenyl)cyclohexyl]piperidin [German] [ACD/IUPAC Name]
Piperidine, 1-[1-(3-fluorophenyl)cyclohexyl]- [ACD/Index Name]
89156-99-0 [RN]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 344.0±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 58.8±3.0 kJ/mol
Flash Point: 161.9±23.2 °C
Index of Refraction: 1.540
Molar Refractivity: 76.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.94
ACD/LogD (pH 5.5): 2.26
ACD/BCF (pH 5.5): 8.88
ACD/KOC (pH 5.5): 38.13
ACD/LogD (pH 7.4): 3.96
ACD/BCF (pH 7.4): 440.15
ACD/KOC (pH 7.4): 1890.59
Polar Surface Area: 3 Å2
Polarizability: 30.4±0.5 10-24cm3
Surface Tension: 40.2±3.0 dyne/cm
Molar Volume: 244.4±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) =  5.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  332.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  100.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.4E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000351 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):  9.371
       log Kow used: 5.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29.148 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.45E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.349E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.09  (KowWin est)
  Log Kaw used:  -3.579  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.669
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5761
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7477  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0426  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1648
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1549
 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):  0.0468 Pa (0.000351 mm Hg)
  Log Koa (Koawin est  ): 8.669
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.41E-005 
       Octanol/air (Koa) model:  0.000115 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00231 
       Mackay model           :  0.0051 
       Octanol/air (Koa) model:  0.00908 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 104.0534 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.234 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00371 (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 = 3.219 (BCF = 1656)
       log Kow used: 5.09 (estimated)

 Volatilization from Water:
    Henry LC:  6.45E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      148.4  hours   (6.184 days)
    Half-Life from Model Lake :       1755  hours   (73.11 days)

 Removal In Wastewater Treatment:
    Total removal:              80.38  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    79.63  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0207          2.47         1000       
   Water     4.04            4.32e+003    1000       
   Soil      72              8.64e+003    1000       
   Sediment  23.9            3.89e+004    0          
     Persistence Time: 5.75e+003 hr




                    

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