ChemSpider 2D Image | MFCD00055102 | C21H25ClFNO2

MFCD00055102

  • Molecular FormulaC21H25ClFNO2
  • Average mass377.880 Da
  • Monoisotopic mass377.155792 Da
  • ChemSpider ID106539

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

(±)-4-(4-Chlorophenyl)-α-(4-fluorophenyl)-4-hydroxy-1-piperidinebutanol
1-Piperidinebutanol, 4-(4-chlorophenyl)-α-(4-fluorophenyl)-4-hydroxy- [ACD/Index Name]
34104-67-1 [RN]
4-(4-chlorophenyl)-1-(4-(4-fluorophenyl)-4-hydroxybutyl)-4-piperidinol
4-(4-Chlorophenyl)-1-[4-(4-fluorophenyl)-4-hydroxybutyl]-4-piperidinol [ACD/IUPAC Name]
4-(4-Chlorophényl)-1-[4-(4-fluorophényl)-4-hydroxybutyl]-4-pipéridinol [French] [ACD/IUPAC Name]
4-(4-Chlorophenyl)-1-[4-(4-fluorophenyl)-4-hydroxybutyl]piperidin-4-ol
4-(4-Chlorphenyl)-1-[4-(4-fluorphenyl)-4-hydroxybutyl]-4-piperidinol [German] [ACD/IUPAC Name]
Haloperidol metabolite II
MFCD00055102
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS001752 [DBID]
AIDS-001752 [DBID]
R 2572 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 531.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.9±3.0 kJ/mol
    Flash Point: 275.1±30.1 °C
    Index of Refraction: 1.589
    Molar Refractivity: 102.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.64
    ACD/LogD (pH 5.5): 0.34
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.00
    ACD/LogD (pH 7.4): 1.94
    ACD/BCF (pH 7.4): 9.33
    ACD/KOC (pH 7.4): 80.63
    Polar Surface Area: 44 Å2
    Polarizability: 40.5±0.5 10-24cm3
    Surface Tension: 50.6±3.0 dyne/cm
    Molar Volume: 302.8±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) =  4.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  470.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.42E-012  (Modified Grain method)
    Subcooled liquid VP: 5.05E-010 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):  7.095
       log Kow used: 4.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  57.735 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.64E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.200E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.43  (KowWin est)
  Log Kaw used:  -10.566  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.996
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6552
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4436  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8387  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0385
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9749
 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):  6.73E-008 Pa (5.05E-010 mm Hg)
  Log Koa (Koawin est  ): 14.996
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  44.6 
       Octanol/air (Koa) model:  243 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 122.8256 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.045 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6878
      Log Koc:  3.837 

 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 = 2.058 (BCF = 114.2)
       log Kow used: 4.43 (estimated)

 Volatilization from Water:
    Henry LC:  6.64E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.714E+009  hours   (7.142E+007 days)
    Half-Life from Model Lake :  1.87E+010  hours   (7.791E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              52.30  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.80  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       0.00216         2.09         1000       
   Water     3.88            4.32e+003    1000       
   Soil      91.1            8.64e+003    1000       
   Sediment  4.98            3.89e+004    0          
     Persistence Time: 7.85e+003 hr

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