ChemSpider 2D Image | 4-Chloro-2-(3-chlorophenyl)-5-(3,5-dimethyl-1H-pyrazol-1-yl)-3(2H)-pyridazinone | C15H12Cl2N4O

4-Chloro-2-(3-chlorophenyl)-5-(3,5-dimethyl-1H-pyrazol-1-yl)-3(2H)-pyridazinone

  • Molecular FormulaC15H12Cl2N4O
  • Average mass335.188 Da
  • Monoisotopic mass334.038818 Da
  • ChemSpider ID2049791

More details:

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

3(2H)-Pyridazinone, 4-chloro-2-(3-chlorophenyl)-5-(3,5-dimethyl-1H-pyrazol-1-yl)- [ACD/Index Name]
4-Chlor-2-(3-chlorphenyl)-5-(3,5-dimethyl-1H-pyrazol-1-yl)-3(2H)-pyridazinon [German] [ACD/IUPAC Name]
4-Chloro-2-(3-chlorophenyl)-5-(3,5-dimethyl-1H-pyrazol-1-yl)-3(2H)-pyridazinone [ACD/IUPAC Name]
4-Chloro-2-(3-chlorophényl)-5-(3,5-diméthyl-1H-pyrazol-1-yl)-3(2H)-pyridazinone [French] [ACD/IUPAC Name]
320421-72-5 [RN]
4-chloro-2-(3-chlorophenyl)-5-(3,5-dimethyl-1H-pyrazol-1-yl)-2,3-dihydropyridazin-3-one
4-chloro-2-(3-chlorophenyl)-5-(3,5-dimethylpyrazol-1-yl)pyridazin-3-one
MFCD00793810 [MDL number]

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

ZINC03104674 [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: 378.4±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.6±3.0 kJ/mol
Flash Point: 182.6±30.7 °C
Index of Refraction: 1.674
Molar Refractivity: 87.7±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.38
ACD/LogD (pH 5.5): 3.48
ACD/BCF (pH 5.5): 261.46
ACD/KOC (pH 5.5): 1869.63
ACD/LogD (pH 7.4): 3.48
ACD/BCF (pH 7.4): 261.95
ACD/KOC (pH 7.4): 1873.13
Polar Surface Area: 50 Å2
Polarizability: 34.8±0.5 10-24cm3
Surface Tension: 51.2±7.0 dyne/cm
Molar Volume: 233.7±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) =  3.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  472.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.92E-009  (Modified Grain method)
    Subcooled liquid VP: 1.34E-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):  4.856
       log Kow used: 3.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.114 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Hydrazines
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.07E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.744E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.74  (KowWin est)
  Log Kaw used:  -9.072  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.812
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4035
   Biowin2 (Non-Linear Model)     :   0.0114
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9290  (months      )
   Biowin4 (Primary Survey Model) :   2.9611  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1413
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7621
 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):  1.79E-005 Pa (1.34E-007 mm Hg)
  Log Koa (Koawin est  ): 12.812
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.168 
       Octanol/air (Koa) model:  1.59 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.858 
       Mackay model           :  0.931 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 210.2970 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.610 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.951950 E-17 cm3/molecule-sec
      Half-Life =     0.587 Days (at 7E11 mol/cm3)
      Half-Life =     14.091 Hrs
   Fraction sorbed to airborne particulates (phi): 0.895 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4334
      Log Koc:  3.637 

 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 = 2.181 (BCF = 151.6)
       log Kow used: 3.74 (estimated)

 Volatilization from Water:
    Henry LC:  2.07E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.178E+007  hours   (2.158E+006 days)
    Half-Life from Model Lake : 5.649E+008  hours   (2.354E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              19.74  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.50  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       0.000928        1.12         1000       
   Water     8.97            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  1.41            1.3e+004     0          
     Persistence Time: 2.81e+003 hr

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