ChemSpider 2D Image | 3-{3-[4-(2,3-Dimethylphenyl)-1-piperazinyl]-3-oxopropyl}-1,2,3-benzotriazin-4(3H)-one | C22H25N5O2

3-{3-[4-(2,3-Dimethylphenyl)-1-piperazinyl]-3-oxopropyl}-1,2,3-benzotriazin-4(3H)-one

  • Molecular FormulaC22H25N5O2
  • Average mass391.466 Da
  • Monoisotopic mass391.200836 Da
  • ChemSpider ID4089518

More details:

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

1,2,3-Benzotriazin-4(3H)-one, 3-[3-[4-(2,3-dimethylphenyl)-1-piperazinyl]-3-oxopropyl]- [ACD/Index Name]
3-{3-[4-(2,3-Dimethylphenyl)-1-piperazinyl]-3-oxopropyl}-1,2,3-benzotriazin-4(3H)-on [German] [ACD/IUPAC Name]
3-{3-[4-(2,3-Dimethylphenyl)-1-piperazinyl]-3-oxopropyl}-1,2,3-benzotriazin-4(3H)-one [ACD/IUPAC Name]
3-{3-[4-(2,3-Diméthylphényl)-1-pipérazinyl]-3-oxopropyl}-1,2,3-benzotriazin-4(3H)-one [French] [ACD/IUPAC Name]
3-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one
3-{3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropyl}-1,2,3-benzotriazin-4(3H)-one
3-{3-[4-(2,3-Dimethyl-phenyl)-piperazin-1-yl]-3-oxo-propyl}-3H-benzo[d][1,2,3]triazin-4-one
3-{3-[4-(2,3-dimethylphenyl)piperazinyl]-3-oxopropyl}benzo[d]1,2,3-triazin-4-one
900895-91-2 [RN]

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

ZINC05302058 [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: 626.0±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.7±3.0 kJ/mol
    Flash Point: 332.4±34.3 °C
    Index of Refraction: 1.658
    Molar Refractivity: 113.1±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.78
    ACD/LogD (pH 5.5): 3.03
    ACD/BCF (pH 5.5): 118.20
    ACD/KOC (pH 5.5): 1055.81
    ACD/LogD (pH 7.4): 3.04
    ACD/BCF (pH 7.4): 119.73
    ACD/KOC (pH 7.4): 1069.47
    Polar Surface Area: 69 Å2
    Polarizability: 44.8±0.5 10-24cm3
    Surface Tension: 51.5±7.0 dyne/cm
    Molar Volume: 307.1±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) =  3.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  580.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.16E-013  (Modified Grain method)
    Subcooled liquid VP: 2.31E-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):  3.264
       log Kow used: 3.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  44.911 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.09E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.288E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.54  (KowWin est)
  Log Kaw used:  -13.430  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.970
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6754
   Biowin2 (Non-Linear Model)     :   0.2834
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8753  (months      )
   Biowin4 (Primary Survey Model) :   3.0633  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0925
   Biowin6 (MITI Non-Linear Model):   0.0042
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6463
 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):  3.08E-008 Pa (2.31E-010 mm Hg)
  Log Koa (Koawin est  ): 16.970
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  97.4 
       Octanol/air (Koa) model:  2.29E+004 
   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 = 276.8567 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.816 Min
   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    :  4494
      Log Koc:  3.653 

 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 = 2.027 (BCF = 106.5)
       log Kow used: 3.54 (estimated)

 Volatilization from Water:
    Henry LC:  9.09E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.274E+012  hours   (5.31E+010 days)
    Half-Life from Model Lake :  1.39E+013  hours   (5.793E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              13.97  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.78  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       2.84e-005       0.927        1000       
   Water     9.13            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.87            1.3e+004     0          
     Persistence Time: 2.84e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement