ChemSpider 2D Image | 4-(4-Fluorophenyl)-1-{[1-(4-methylbenzyl)-1H-tetrazol-5-yl]methyl}-4-piperidinol | C21H24FN5O

4-(4-Fluorophenyl)-1-{[1-(4-methylbenzyl)-1H-tetrazol-5-yl]methyl}-4-piperidinol

  • Molecular FormulaC21H24FN5O
  • Average mass381.447 Da
  • Monoisotopic mass381.196503 Da
  • ChemSpider ID568817

More details:

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

4-(4-Fluoro-phenyl)-1-[1-(4-methyl-benzyl)-1H-tetrazol-5-ylmethyl]-piperidin-4-ol
4-(4-Fluorophenyl)-1-{[1-(4-methylbenzyl)-1H-tetrazol-5-yl]methyl}-4-piperidinol [ACD/IUPAC Name]
4-(4-Fluorophényl)-1-{[1-(4-méthylbenzyl)-1H-tétrazol-5-yl]méthyl}-4-pipéridinol [French] [ACD/IUPAC Name]
4-(4-Fluorphenyl)-1-{[1-(4-methylbenzyl)-1H-tetrazol-5-yl]methyl}-4-piperidinol [German] [ACD/IUPAC Name]
4-Piperidinol, 4-(4-fluorophenyl)-1-[[1-[(4-methylphenyl)methyl]-1H-tetrazol-5-yl]methyl]- [ACD/Index Name]

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

ASN 07834599 [DBID]
MLS000034347 [DBID]
SMR000008138 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 615.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 96.0±3.0 kJ/mol
Flash Point: 326.2±31.5 °C
Index of Refraction: 1.642
Molar Refractivity: 107.3±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.21
ACD/LogD (pH 5.5): 2.10
ACD/BCF (pH 5.5): 23.30
ACD/KOC (pH 5.5): 330.23
ACD/LogD (pH 7.4): 2.11
ACD/BCF (pH 7.4): 23.58
ACD/KOC (pH 7.4): 334.23
Polar Surface Area: 67 Å2
Polarizability: 42.5±0.5 10-24cm3
Surface Tension: 49.3±7.0 dyne/cm
Molar Volume: 296.8±7.0 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) =  2.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  498.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.08E-012  (Modified Grain method)
    Subcooled liquid VP: 2.02E-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):  431.3
       log Kow used: 2.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2206.6 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 :   2.26E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.421E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.31  (KowWin est)
  Log Kaw used:  -13.034  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.344
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5786
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4075  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8009  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3478
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2029
 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):  2.69E-008 Pa (2.02E-010 mm Hg)
  Log Koa (Koawin est  ): 15.344
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  111 
       Octanol/air (Koa) model:  542 
   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 = 115.3754 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.112 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    :  8.28E+005
      Log Koc:  5.918 

 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 = 1.080 (BCF = 12.01)
       log Kow used: 2.31 (estimated)

 Volatilization from Water:
    Henry LC:  2.26E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.06E+011  hours   (2.108E+010 days)
    Half-Life from Model Lake :  5.52E+012  hours   (2.3E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.66  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.56  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       4.72e-005       2.23         1000       
   Water     15.8            4.32e+003    1000       
   Soil      84.1            8.64e+003    1000       
   Sediment  0.101           3.89e+004    0          
     Persistence Time: 3.99e+003 hr

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