ChemSpider 2D Image | 2-(3-Chlorophenyl)-3-(4-methylphenyl)tetrahydro-1H,5H-pyrazolo[1,2-a][1,2,4]triazol-1-one | C18H18ClN3O

2-(3-Chlorophenyl)-3-(4-methylphenyl)tetrahydro-1H,5H-pyrazolo[1,2-a][1,2,4]triazol-1-one

  • Molecular FormulaC18H18ClN3O
  • Average mass327.808 Da
  • Monoisotopic mass327.113831 Da
  • ChemSpider ID3012172

More details:

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

1H,5H-Pyrazolo[1,2-a][1,2,4]triazol-1-one, 2-(3-chlorophenyl)tetrahydro-3-(4-methylphenyl)- [ACD/Index Name]
2-(3-Chlorophenyl)-3-(4-methylphenyl)tetrahydro-1H,5H-pyrazolo[1,2-a][1,2,4]triazol-1-one [ACD/IUPAC Name]
2-(3-Chlorophényl)-3-(4-méthylphényl)tétrahydro-1H,5H-pyrazolo[1,2-a][1,2,4]triazol-1-one [French] [ACD/IUPAC Name]
2-(3-Chlorphenyl)-3-(4-methylphenyl)tetrahydro-1H,5H-pyrazolo[1,2-a][1,2,4]triazol-1-on [German] [ACD/IUPAC Name]
2-(3-chlorophenyl)-1-(4-methylphenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one
2-(3-chlorophenyl)-1-(p-tolyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one
2-(3-chlorophenyl)-3-(4-methylphenyl)-3H-pyrazolidino[1,2-a]1,2,4-triazolidin-1-one
2-(3-Chloro-phenyl)-3-p-tolyl-tetrahydro-pyrazolo[1,2-a][1,2,4]triazol-1-one
384359-33-5 [RN]

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

A3617/0153349 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 462.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.3±3.0 kJ/mol
    Flash Point: 233.5±31.5 °C
    Index of Refraction: 1.696
    Molar Refractivity: 91.7±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.84
    ACD/LogD (pH 5.5): 3.28
    ACD/BCF (pH 5.5): 184.41
    ACD/KOC (pH 5.5): 1457.01
    ACD/LogD (pH 7.4): 3.28
    ACD/BCF (pH 7.4): 184.41
    ACD/KOC (pH 7.4): 1457.02
    Polar Surface Area: 27 Å2
    Polarizability: 36.4±0.5 10-24cm3
    Surface Tension: 64.8±5.0 dyne/cm
    Molar Volume: 238.4±5.0 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) =  3.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  451.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.51E-009  (Modified Grain method)
    Subcooled liquid VP: 4.55E-007 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):  13.91
       log Kow used: 3.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  75.323 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.40E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.639E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.26  (KowWin est)
  Log Kaw used:  -7.519  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.779
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4637
   Biowin2 (Non-Linear Model)     :   0.0437
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1933  (months      )
   Biowin4 (Primary Survey Model) :   3.1409  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1003
   Biowin6 (MITI Non-Linear Model):   0.0073
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0284
 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):  6.07E-005 Pa (4.55E-007 mm Hg)
  Log Koa (Koawin est  ): 10.779
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0495 
       Octanol/air (Koa) model:  0.0148 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.641 
       Mackay model           :  0.798 
       Octanol/air (Koa) model:  0.541 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  74.0949 E-12 cm3/molecule-sec
      Half-Life =     0.144 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.732 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.72 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.264E+004
      Log Koc:  4.355 

 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 = 1.808 (BCF = 64.31)
       log Kow used: 3.26 (estimated)

 Volatilization from Water:
    Henry LC:  7.4E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.433E+006  hours   (5.969E+004 days)
    Half-Life from Model Lake : 1.563E+007  hours   (6.512E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               8.62  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.47  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       0.011           3.47         1000       
   Water     10.3            1.44e+003    1000       
   Soil      89.2            2.88e+003    1000       
   Sediment  0.487           1.3e+004     0          
     Persistence Time: 2.56e+003 hr

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