ChemSpider 2D Image | [1-{[5-(4-Fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-(3-methoxybenzyl)-3-piperidinyl]methanol | C24H28FN3O2

[1-{[5-(4-Fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-(3-methoxybenzyl)-3-piperidinyl]methanol

  • Molecular FormulaC24H28FN3O2
  • Average mass409.496 Da
  • Monoisotopic mass409.216553 Da
  • ChemSpider ID17320177

More details:

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

[1-{[5-(4-Fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-(3-methoxybenzyl)-3-piperidinyl]methanol [ACD/IUPAC Name]
[1-{[5-(4-Fluorophényl)-1H-pyrazol-4-yl]méthyl}-3-(3-méthoxybenzyl)-3-pipéridinyl]méthanol [French] [ACD/IUPAC Name]
[1-{[5-(4-Fluorphenyl)-1H-pyrazol-4-yl]methyl}-3-(3-methoxybenzyl)-3-piperidinyl]methanol [German] [ACD/IUPAC Name]
3-Piperidinemethanol, 1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-3-[(3-methoxyphenyl)methyl]- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 584.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.8±3.0 kJ/mol
Flash Point: 307.1±30.1 °C
Index of Refraction: 1.599
Molar Refractivity: 114.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.52
ACD/LogD (pH 5.5): 0.67
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.67
ACD/LogD (pH 7.4): 2.36
ACD/BCF (pH 7.4): 22.32
ACD/KOC (pH 7.4): 178.93
Polar Surface Area: 61 Å2
Polarizability: 45.5±0.5 10-24cm3
Surface Tension: 52.1±3.0 dyne/cm
Molar Volume: 336.2±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) =  3.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  576.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.97E-015  (Modified Grain method)
    Subcooled liquid VP: 7.93E-013 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):  10.95
       log Kow used: 3.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.785 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.75E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.461E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.98  (KowWin est)
  Log Kaw used:  -14.629  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.609
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3013
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4474  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9670  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0583
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7839
 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):  1.06E-010 Pa (7.93E-013 mm Hg)
  Log Koa (Koawin est  ): 18.609
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.84E+004 
       Octanol/air (Koa) model:  9.98E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 216.5110 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.593 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    :  7.74E+004
      Log Koc:  4.889 

 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 = 1.712 (BCF = 51.48)
       log Kow used: 3.98 (estimated)

 Volatilization from Water:
    Henry LC:  5.75E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.061E+013  hours   (8.586E+011 days)
    Half-Life from Model Lake : 2.248E+014  hours   (9.366E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              29.16  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.84  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       0.000178        1.19         1000       
   Water     4.11            4.32e+003    1000       
   Soil      94.2            8.64e+003    1000       
   Sediment  1.67            3.89e+004    0          
     Persistence Time: 8e+003 hr

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