ChemSpider 2D Image | 4-Fluoro-1-[1-(2-thienyl)cyclohexyl]piperidine | C15H22FNS

4-Fluoro-1-[1-(2-thienyl)cyclohexyl]piperidine

  • Molecular FormulaC15H22FNS
  • Average mass267.405 Da
  • Monoisotopic mass267.145691 Da
  • ChemSpider ID110936

More details:






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

4-Fluor-1-[1-(2-thienyl)cyclohexyl]piperidin [German] [ACD/IUPAC Name]
4-Fluoro-1-[1-(2-thienyl)cyclohexyl]piperidine [ACD/IUPAC Name]
4-Fluoro-1-[1-(2-thiényl)cyclohexyl]pipéridine [French] [ACD/IUPAC Name]
Piperidine, 4-fluoro-1-[1-(2-thienyl)cyclohexyl]- [ACD/Index Name]
4-fluoro-1-(1-(2-thienyl)cyclohexyl)piperidine
4-Fluoro-1-(1-(thiophen-2-yl)cyclohexyl)piperidine
4-fluoro-1-[1-(thiophen-2-yl)cyclohexyl]piperidine
6332-07-6 [RN]
99486-47-2 [RN]
FTCP

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

NCI60_038150 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 351.0±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.6±3.0 kJ/mol
Flash Point: 166.1±26.5 °C
Index of Refraction: 1.556
Molar Refractivity: 75.7±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.85
ACD/LogD (pH 5.5): 2.30
ACD/BCF (pH 5.5): 15.49
ACD/KOC (pH 5.5): 101.54
ACD/LogD (pH 7.4): 3.55
ACD/BCF (pH 7.4): 277.56
ACD/KOC (pH 7.4): 1819.56
Polar Surface Area: 31 Å2
Polarizability: 30.0±0.5 10-24cm3
Surface Tension: 42.0±5.0 dyne/cm
Molar Volume: 235.7±5.0 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) =  4.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  338.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  113.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.26E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000246 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):  23.77
       log Kow used: 4.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37.799 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.98E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.826E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.58  (KowWin est)
  Log Kaw used:  -3.612  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.192
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2310
   Biowin2 (Non-Linear Model)     :   0.0087
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1413  (months      )
   Biowin4 (Primary Survey Model) :   3.0205  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1314
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9000
 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):  0.0328 Pa (0.000246 mm Hg)
  Log Koa (Koawin est  ): 8.192
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.15E-005 
       Octanol/air (Koa) model:  3.82E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00329 
       Mackay model           :  0.00726 
       Octanol/air (Koa) model:  0.00305 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 116.1875 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.105 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00528 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.73E+004
      Log Koc:  4.238 

 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 = 2.824 (BCF = 666.9)
       log Kow used: 4.58 (estimated)

 Volatilization from Water:
    Henry LC:  5.98E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      161.8  hours   (6.741 days)
    Half-Life from Model Lake :       1902  hours   (79.25 days)

 Removal In Wastewater Treatment:
    Total removal:              60.24  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    59.56  percent
    Total to Air:                0.12  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.058           2.21         1000       
   Water     11.2            1.44e+003    1000       
   Soil      75.4            2.88e+003    1000       
   Sediment  13.3            1.3e+004     0          
     Persistence Time: 1.83e+003 hr




                    

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