ChemSpider 2D Image | 3-Chloro-6-(2,4-dichlorophenoxy)pyridazine | C10H5Cl3N2O

3-Chloro-6-(2,4-dichlorophenoxy)pyridazine

  • Molecular FormulaC10H5Cl3N2O
  • Average mass275.518 Da
  • Monoisotopic mass273.946747 Da
  • ChemSpider ID312254

More details:






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

3-Chlor-6-(2,4-dichlorphenoxy)pyridazin [German] [ACD/IUPAC Name]
3-Chloro-6-(2,4-dichlorophenoxy)pyridazine [ACD/IUPAC Name]
3-Chloro-6-(2,4-dichlorophénoxy)pyridazine [French] [ACD/IUPAC Name]
Pyridazine, 3-chloro-6-(2,4-dichlorophenoxy)- [ACD/Index Name]
Pyridazine, 6-chloro-3-(2,4-dichlorophenoxy)-
17285-04-0 [RN]
3-Chloro-6-(2,4-dichloro-phenoxy)-pyridazine
MFCD12818698
PYRIDAZINE,3-CHLORO-6-(2,4-DICHLOROPHENOXY)-

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

NSC522666 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 398.5±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.4±3.0 kJ/mol
Flash Point: 194.8±27.9 °C
Index of Refraction: 1.614
Molar Refractivity: 63.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.03
ACD/LogD (pH 5.5): 4.11
ACD/BCF (pH 5.5): 780.31
ACD/KOC (pH 5.5): 4091.53
ACD/LogD (pH 7.4): 4.11
ACD/BCF (pH 7.4): 780.31
ACD/KOC (pH 7.4): 4091.53
Polar Surface Area: 35 Å2
Polarizability: 25.2±0.5 10-24cm3
Surface Tension: 54.0±3.0 dyne/cm
Molar Volume: 182.3±3.0 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) =  3.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  387.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  145.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.81E-007  (Modified Grain method)
    Subcooled liquid VP: 1.62E-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):  39.01
       log Kow used: 3.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  35.188 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.47E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.117E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.09  (KowWin est)
  Log Kaw used:  -3.221  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.311
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2010
   Biowin2 (Non-Linear Model)     :   0.0090
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9124  (months      )
   Biowin4 (Primary Survey Model) :   3.0313  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1473
   Biowin6 (MITI Non-Linear Model):   0.0153
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6699
 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):  0.00216 Pa (1.62E-005 mm Hg)
  Log Koa (Koawin est  ): 6.311
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00139 
       Octanol/air (Koa) model:  5.02E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0478 
       Mackay model           :  0.1 
       Octanol/air (Koa) model:  4.02E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.8589 E-12 cm3/molecule-sec
      Half-Life =    12.453 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0739 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1207
      Log Koc:  3.082 

 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 = 1.680 (BCF = 47.82)
       log Kow used: 3.09 (estimated)

 Volatilization from Water:
    Henry LC:  1.47E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       67.8  hours   (2.825 days)
    Half-Life from Model Lake :      878.9  hours   (36.62 days)

 Removal In Wastewater Treatment:
    Total removal:               7.27  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.37  percent
    Total to Air:                0.77  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.56            299          1000       
   Water     14              1.44e+003    1000       
   Soil      84              2.88e+003    1000       
   Sediment  0.434           1.3e+004     0          
     Persistence Time: 1.66e+003 hr




                    

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