ChemSpider 2D Image | 3-(4-Oxo-4-{4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}butyl)-1,2,3-benzotriazin-4(3H)-one | C22H22F3N5O2

3-(4-Oxo-4-{4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}butyl)-1,2,3-benzotriazin-4(3H)-one

  • Molecular FormulaC22H22F3N5O2
  • Average mass445.438 Da
  • Monoisotopic mass445.172546 Da
  • ChemSpider ID4084267

More details:

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

1,2,3-Benzotriazin-4(3H)-one, 3-[4-oxo-4-[4-[3-(trifluoromethyl)phenyl]-1-piperazinyl]butyl]- [ACD/Index Name]
3-(4-Oxo-4-{4-[3-(trifluormethyl)phenyl]-1-piperazinyl}butyl)-1,2,3-benzotriazin-4(3H)-on [German] [ACD/IUPAC Name]
3-(4-Oxo-4-{4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}butyl)-1,2,3-benzotriazin-4(3H)-one [ACD/IUPAC Name]
3-(4-Oxo-4-{4-[3-(trifluorométhyl)phényl]-1-pipérazinyl}butyl)-1,2,3-benzotriazin-4(3H)-one [French] [ACD/IUPAC Name]
3-(4-oxo-4-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}butyl)-1,2,3-benzotriazin-4(3H)-one
3-[4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1,2,3-benzotriazin-4-one
900264-50-8 [RN]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 613.7±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.1±3.0 kJ/mol
    Flash Point: 324.9±34.3 °C
    Index of Refraction: 1.621
    Molar Refractivity: 113.6±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.40
    ACD/LogD (pH 5.5): 3.59
    ACD/BCF (pH 5.5): 312.13
    ACD/KOC (pH 5.5): 2123.31
    ACD/LogD (pH 7.4): 3.59
    ACD/BCF (pH 7.4): 312.22
    ACD/KOC (pH 7.4): 2123.93
    Polar Surface Area: 69 Å2
    Polarizability: 45.0±0.5 10-24cm3
    Surface Tension: 48.8±7.0 dyne/cm
    Molar Volume: 322.8±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) =  3.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  572.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.48E-012  (Modified Grain method)
    Subcooled liquid VP: 3.76E-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):  0.7411
       log Kow used: 3.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.1076 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.62E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.170E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.90  (KowWin est)
  Log Kaw used:  -12.453  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.353
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0199
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3928  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8481  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2262
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9722
 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):  5.01E-008 Pa (3.76E-010 mm Hg)
  Log Koa (Koawin est  ): 16.353
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  59.8 
       Octanol/air (Koa) model:  5.53E+003 
   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 =  63.3441 E-12 cm3/molecule-sec
      Half-Life =     0.169 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.026 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    :  2.164E+004
      Log Koc:  4.335 

 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 = 2.304 (BCF = 201.5)
       log Kow used: 3.90 (estimated)

 Volatilization from Water:
    Henry LC:  8.62E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.434E+011  hours   (5.973E+009 days)
    Half-Life from Model Lake : 1.564E+012  hours   (6.516E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              25.72  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    25.43  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       5.72e-005       4.05         1000       
   Water     4.16            4.32e+003    1000       
   Soil      94.5            8.64e+003    1000       
   Sediment  1.37            3.89e+004    0          
     Persistence Time: 8.02e+003 hr

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