ChemSpider 2D Image | 5-(3,4-Dichlorobenzyl)-2-(4-methoxyphenyl)pyrazolo[1,5-d][1,2,4]triazin-4(5H)-one | C19H14Cl2N4O2

5-(3,4-Dichlorobenzyl)-2-(4-methoxyphenyl)pyrazolo[1,5-d][1,2,4]triazin-4(5H)-one

  • Molecular FormulaC19H14Cl2N4O2
  • Average mass401.246 Da
  • Monoisotopic mass400.049377 Da
  • ChemSpider ID12552027

More details:

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

5-(3,4-Dichlorbenzyl)-2-(4-methoxyphenyl)pyrazolo[1,5-d][1,2,4]triazin-4(5H)-on [German] [ACD/IUPAC Name]
5-(3,4-Dichlorobenzyl)-2-(4-methoxyphenyl)pyrazolo[1,5-d][1,2,4]triazin-4(5H)-one [ACD/IUPAC Name]
5-(3,4-Dichlorobenzyl)-2-(4-méthoxyphényl)pyrazolo[1,5-d][1,2,4]triazin-4(5H)-one [French] [ACD/IUPAC Name]
Pyrazolo[1,5-d][1,2,4]triazin-4(5H)-one, 5-[(3,4-dichlorophenyl)methyl]-2-(4-methoxyphenyl)- [ACD/Index Name]
5-(3,4-Dichloro-benzyl)-2-(4-methoxy-phenyl)-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one
5-[(3,4-dichlorophenyl)methyl]-2-(4-methoxyphenyl)pyrazolo[1,5-d]1,2,4-triazin-4-one

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

Density: 1.4±0.1 g/cm3
Boiling Point: 613.8±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: 325.0±34.3 °C
Index of Refraction: 1.685
Molar Refractivity: 105.2±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.12
ACD/LogD (pH 5.5): 3.59
ACD/BCF (pH 5.5): 315.77
ACD/KOC (pH 5.5): 2141.21
ACD/LogD (pH 7.4): 3.59
ACD/BCF (pH 7.4): 315.77
ACD/KOC (pH 7.4): 2141.21
Polar Surface Area: 60 Å2
Polarizability: 41.7±0.5 10-24cm3
Surface Tension: 54.3±7.0 dyne/cm
Molar Volume: 276.8±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) =  4.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  559.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.92E-012  (Modified Grain method)
    Subcooled liquid VP: 8.36E-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):  0.8841
       log Kow used: 4.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.27816 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.27E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.341E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.14  (KowWin est)
  Log Kaw used:  -12.285  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.425
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3236
   Biowin2 (Non-Linear Model)     :   0.0113
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8411  (months      )
   Biowin4 (Primary Survey Model) :   3.0153  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2511
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6013
 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):  1.11E-007 Pa (8.36E-010 mm Hg)
  Log Koa (Koawin est  ): 16.425
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  26.9 
       Octanol/air (Koa) model:  6.53E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.3176 E-12 cm3/molecule-sec
      Half-Life =     0.166 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.996 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.245E+004
      Log Koc:  4.628 

 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 = 2.484 (BCF = 305.1)
       log Kow used: 4.14 (estimated)

 Volatilization from Water:
    Henry LC:  1.27E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.235E+010  hours   (3.848E+009 days)
    Half-Life from Model Lake : 1.007E+012  hours   (4.198E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              36.84  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    36.46  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       9.96e-005       3.99         1000       
   Water     8.31            1.44e+003    1000       
   Soil      88.2            2.88e+003    1000       
   Sediment  3.5             1.3e+004     0          
     Persistence Time: 2.96e+003 hr

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