ChemSpider 2D Image | [4-(4-Fluorophenyl)-1-piperazinyl](1H-indazol-3-yl)methanone | C18H17FN4O

[4-(4-Fluorophenyl)-1-piperazinyl](1H-indazol-3-yl)methanone

  • Molecular FormulaC18H17FN4O
  • Average mass324.352 Da
  • Monoisotopic mass324.138641 Da
  • ChemSpider ID1906999

More details:






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

[4-(4-Fluorophenyl)-1-piperazinyl](1H-indazol-3-yl)methanone [ACD/IUPAC Name]
[4-(4-Fluorophényl)-1-pipérazinyl](1H-indazol-3-yl)méthanone [French] [ACD/IUPAC Name]
[4-(4-Fluorphenyl)-1-piperazinyl](1H-indazol-3-yl)methanon [German] [ACD/IUPAC Name]
Methanone, [4-(4-fluorophenyl)-1-piperazinyl]-1H-indazol-3-yl- [ACD/Index Name]
(4-(4-fluorophenyl)piperazin-1-yl)(1H-indazol-3-yl)methanone

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

ZINC03442952 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 576.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.3±3.0 kJ/mol
Flash Point: 302.2±30.1 °C
Index of Refraction: 1.675
Molar Refractivity: 90.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.13
ACD/LogD (pH 5.5): 2.15
ACD/BCF (pH 5.5): 25.49
ACD/KOC (pH 5.5): 353.25
ACD/LogD (pH 7.4): 2.15
ACD/BCF (pH 7.4): 25.52
ACD/KOC (pH 7.4): 353.68
Polar Surface Area: 52 Å2
Polarizability: 35.7±0.5 10-24cm3
Surface Tension: 63.0±3.0 dyne/cm
Molar Volume: 239.6±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) =  2.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  511.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.22E-010  (Modified Grain method)
    Subcooled liquid VP: 1.4E-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):  60.97
       log Kow used: 2.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  490.52 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.67E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.540E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.53  (KowWin est)
  Log Kaw used:  -13.635  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.165
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2120
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7664  (months      )
   Biowin4 (Primary Survey Model) :   3.3107  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0490
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0501
 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):  1.87E-006 Pa (1.4E-008 mm Hg)
  Log Koa (Koawin est  ): 16.165
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.61 
       Octanol/air (Koa) model:  3.59E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.983 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 128.0732 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.002 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2609
      Log Koc:  3.417 

 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 = 1.248 (BCF = 17.7)
       log Kow used: 2.53 (estimated)

 Volatilization from Water:
    Henry LC:  5.67E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.86E+012  hours   (7.749E+010 days)
    Half-Life from Model Lake : 2.029E+013  hours   (8.453E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               3.18  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.08  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       2.98e-007       2            1000       
   Water     14.3            1.44e+003    1000       
   Soil      85.5            2.88e+003    1000       
   Sediment  0.13            1.3e+004     0          
     Persistence Time: 2.39e+003 hr




                    

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