ChemSpider 2D Image | 1-[1-(1-Benzothiophen-2-yl)cyclohexyl]-3-(fluoromethyl)piperidine | C20H26FNS

1-[1-(1-Benzothiophen-2-yl)cyclohexyl]-3-(fluoromethyl)piperidine

  • Molecular FormulaC20H26FNS
  • Average mass331.491 Da
  • Monoisotopic mass331.177002 Da
  • ChemSpider ID167181

More details:

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

1-[1-(1-Benzothiophen-2-yl)cyclohexyl]-3-(fluormethyl)piperidin [German] [ACD/IUPAC Name]
1-[1-(1-Benzothiophen-2-yl)cyclohexyl]-3-(fluoromethyl)piperidine [ACD/IUPAC Name]
1-[1-(1-Benzothiophén-2-yl)cyclohexyl]-3-(fluorométhyl)pipéridine [French] [ACD/IUPAC Name]
Piperidine, 1-(1-benzo[b]thien-2-ylcyclohexyl)-3-(fluoromethyl)- [ACD/Index Name]
153567-18-1 [RN]
187-96-2 [RN]
3-fluoromethyl-1-(1-(2-benzothienyl)cyclohexyl)piperidine
3-Fluoromethyl-btcp

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

Density: 1.1±0.1 g/cm3
Boiling Point: 448.2±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.7±3.0 kJ/mol
Flash Point: 224.9±21.8 °C
Index of Refraction: 1.588
Molar Refractivity: 97.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.97
ACD/LogD (pH 5.5): 3.80
ACD/BCF (pH 5.5): 126.80
ACD/KOC (pH 5.5): 248.06
ACD/LogD (pH 7.4): 5.50
ACD/BCF (pH 7.4): 6380.53
ACD/KOC (pH 7.4): 12482.72
Polar Surface Area: 31 Å2
Polarizability: 38.8±0.5 10-24cm3
Surface Tension: 43.3±3.0 dyne/cm
Molar Volume: 290.3±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) =  6.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  421.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.67E-008  (Modified Grain method)
    Subcooled liquid VP: 2.52E-006 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):  0.3793
       log Kow used: 6.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.24106 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.75E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.970E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.24  (KowWin est)
  Log Kaw used:  -4.499  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.739
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2005
   Biowin2 (Non-Linear Model)     :   0.0035
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9997  (months      )
   Biowin4 (Primary Survey Model) :   2.9280  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0066
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0648
 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):  0.000336 Pa (2.52E-006 mm Hg)
  Log Koa (Koawin est  ): 10.739
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00893 
       Octanol/air (Koa) model:  0.0135 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.244 
       Mackay model           :  0.417 
       Octanol/air (Koa) model:  0.518 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 165.2516 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.777 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.33 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.713E+005
      Log Koc:  5.570 

 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 = 4.108 (BCF = 1.282e+004)
       log Kow used: 6.24 (estimated)

 Volatilization from Water:
    Henry LC:  7.75E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1377  hours   (57.39 days)
    Half-Life from Model Lake : 1.518E+004  hours   (632.4 days)

 Removal In Wastewater Treatment:
    Total removal:              92.95  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.17  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       0.0174          1.55         1000       
   Water     2.38            1.44e+003    1000       
   Soil      34.5            2.88e+003    1000       
   Sediment  63.1            1.3e+004     0          
     Persistence Time: 4.1e+003 hr

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