ChemSpider 2D Image | 4,5-Dichloro-2-(2-chlorophenyl)-3(2H)-pyridazinone | C10H5Cl3N2O

4,5-Dichloro-2-(2-chlorophenyl)-3(2H)-pyridazinone

  • Molecular FormulaC10H5Cl3N2O
  • Average mass275.518 Da
  • Monoisotopic mass273.946747 Da
  • ChemSpider ID2258681

More details:






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

3(2H)-Pyridazinone, 4,5-dichloro-2-(2-chlorophenyl)- [ACD/Index Name]
4,5-Dichlor-2-(2-chlorphenyl)-3(2H)-pyridazinon [German] [ACD/IUPAC Name]
4,5-Dichloro-2-(2-chlorophenyl)-3(2H)-pyridazinone [ACD/IUPAC Name]
4,5-Dichloro-2-(2-chlorophényl)-3(2H)-pyridazinone [French] [ACD/IUPAC Name]
4,5-dichloro-2-(2-chlorophenyl)pyridazin-3(2H)-one
41931-12-8 [RN]
4,5-Dichloro-2-(2-chloro-phenyl)-2H-pyridazin-3-one
4,5-dichloro-2-(2-chlorophenyl)-2-hydropyridazin-3-one
4,5-dichloro-2-(2-chlorophenyl)pyridazin-3-one

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

ZINC04840034 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point: 335.7±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.9±3.0 kJ/mol
Flash Point: 156.8±30.7 °C
Index of Refraction: 1.657
Molar Refractivity: 65.2±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.37
ACD/LogD (pH 5.5): 2.75
ACD/BCF (pH 5.5): 72.76
ACD/KOC (pH 5.5): 748.78
ACD/LogD (pH 7.4): 2.75
ACD/BCF (pH 7.4): 72.76
ACD/KOC (pH 7.4): 748.78
Polar Surface Area: 33 Å2
Polarizability: 25.8±0.5 10-24cm3
Surface Tension: 52.4±7.0 dyne/cm
Molar Volume: 177.3±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) =  3.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  386.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  155.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.25E-007  (Modified Grain method)
    Subcooled liquid VP: 1.76E-005 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):  25.37
       log Kow used: 3.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.953 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 :   1.62E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.179E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.31  (KowWin est)
  Log Kaw used:  -6.179  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.489
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2112
   Biowin2 (Non-Linear Model)     :   0.0013
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0373  (months      )
   Biowin4 (Primary Survey Model) :   3.0837  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0539
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0622
 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):  0.00235 Pa (1.76E-005 mm Hg)
  Log Koa (Koawin est  ): 9.489
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00128 
       Octanol/air (Koa) model:  0.000757 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0441 
       Mackay model           :  0.0928 
       Octanol/air (Koa) model:  0.0571 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.2631 E-12 cm3/molecule-sec
      Half-Life =     1.473 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.672 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.023261 E-17 cm3/molecule-sec
      Half-Life =    49.268 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.0685 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1205
      Log Koc:  3.081 

 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 = 1.848 (BCF = 70.47)
       log Kow used: 3.31 (estimated)

 Volatilization from Water:
    Henry LC:  1.62E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.999E+004  hours   (2500 days)
    Half-Life from Model Lake : 6.546E+005  hours   (2.727E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               9.38  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.23  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       0.0728          34.3         1000       
   Water     10.2            1.44e+003    1000       
   Soil      89.2            2.88e+003    1000       
   Sediment  0.543           1.3e+004     0          
     Persistence Time: 2.58e+003 hr




                    

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