ChemSpider 2D Image | [4-(2-Fluorophenyl)-1-piperazinyl][1-(4-methylphenyl)-1H-1,2,3-triazol-4-yl]methanone | C20H20FN5O

[4-(2-Fluorophenyl)-1-piperazinyl][1-(4-methylphenyl)-1H-1,2,3-triazol-4-yl]methanone

  • Molecular FormulaC20H20FN5O
  • Average mass365.404 Da
  • Monoisotopic mass365.165192 Da
  • ChemSpider ID20471912

More details:

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

[4-(2-Fluorophenyl)-1-piperazinyl][1-(4-methylphenyl)-1H-1,2,3-triazol-4-yl]methanone [ACD/IUPAC Name]
[4-(2-Fluorophényl)-1-pipérazinyl][1-(4-méthylphényl)-1H-1,2,3-triazol-4-yl]méthanone [French] [ACD/IUPAC Name]
[4-(2-Fluorphenyl)-1-piperazinyl][1-(4-methylphenyl)-1H-1,2,3-triazol-4-yl]methanon [German] [ACD/IUPAC Name]
Methanone, [4-(2-fluorophenyl)-1-piperazinyl][1-(4-methylphenyl)-1H-1,2,3-triazol-4-yl]- [ACD/Index Name]
(4-(2-fluorophenyl)piperazin-1-yl)(1-(p-tolyl)-1H-1,2,3-triazol-4-yl)methanone
[4-(2-Fluoro-phenyl)-piperazin-1-yl]-(1-p-tolyl-1H-[1,2,3]triazol-4-yl)-methanone
[4-(2-fluorophenyl)piperazin-1-yl][1-(4-methylphenyl)-1H-1,2,3-triazol-4-yl]methanone
[4-(2-fluorophenyl)piperazin-1-yl]-[1-(4-methylphenyl)triazol-4-yl]methanone
1-(2-fluorophenyl)-4-[1-(4-methylphenyl)-1H-1,2,3-triazole-4-carbonyl]piperazine
1-(2-fluorophenyl)-4-{[1-(4-methylphenyl)-1H-1,2,3-triazol-4-yl]carbonyl}piperazine
More...

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

Density: 1.3±0.1 g/cm3
Boiling Point: 569.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.5±3.0 kJ/mol
Flash Point: 298.5±32.9 °C
Index of Refraction: 1.653
Molar Refractivity: 103.0±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.04
ACD/LogD (pH 5.5): 2.49
ACD/BCF (pH 5.5): 46.38
ACD/KOC (pH 5.5): 542.47
ACD/LogD (pH 7.4): 2.49
ACD/BCF (pH 7.4): 46.38
ACD/KOC (pH 7.4): 542.48
Polar Surface Area: 54 Å2
Polarizability: 40.8±0.5 10-24cm3
Surface Tension: 49.7±7.0 dyne/cm
Molar Volume: 281.5±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) =  3.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  507.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.67E-010  (Modified Grain method)
    Subcooled liquid VP: 1.81E-008 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):  13.16
       log Kow used: 3.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  409.05 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.48E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.101E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.02  (KowWin est)
  Log Kaw used:  -15.412  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.432
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1768
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6009  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1829  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1215
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5173
 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):  2.41E-006 Pa (1.81E-008 mm Hg)
  Log Koa (Koawin est  ): 18.432
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.24 
       Octanol/air (Koa) model:  6.64E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.978 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  99.6354 E-12 cm3/molecule-sec
      Half-Life =     0.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.288 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.326E+005
      Log Koc:  5.123 

 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 = 1.626 (BCF = 42.23)
       log Kow used: 3.02 (estimated)

 Volatilization from Water:
    Henry LC:  9.48E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.181E+014  hours   (4.919E+012 days)
    Half-Life from Model Lake : 1.288E+015  hours   (5.366E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               5.86  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.74  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       1.4e-009        2.58         1000       
   Water     6.72            4.32e+003    1000       
   Soil      93.1            8.64e+003    1000       
   Sediment  0.199           3.89e+004    0          
     Persistence Time: 6.55e+003 hr

Click to predict properties on the Chemicalize site


Advertisement