ChemSpider 2D Image | 3,6-Dichloro-4,5-dimethylpyridazine | C6H6Cl2N2

3,6-Dichloro-4,5-dimethylpyridazine

  • Molecular FormulaC6H6Cl2N2
  • Average mass177.031 Da
  • Monoisotopic mass175.990799 Da
  • ChemSpider ID13583285

More details:

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

3,6-Dichlor-4,5-dimethylpyridazin [German] [ACD/IUPAC Name]
3,6-Dichloro-4,5-dimethylpyridazine [ACD/IUPAC Name]
3,6-Dichloro-4,5-diméthylpyridazine [French] [ACD/IUPAC Name]
34584-69-5 [RN]
Pyridazine, 3,6-dichloro-4,5-dimethyl- [ACD/Index Name]
[34584-69-5] [RN]
3,6-dichloro-4,5-dimethyl-pyridazine
3,6-Dichloro-4,5-Dimethylpyridazine (en)
3,6-dichloro-4,5-dimethylpyridazine(rs20011444)
3,6-Dichloro-4,5-dimethylpyridazine?
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 317.2±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 53.6±3.0 kJ/mol
    Flash Point: 175.0±12.1 °C
    Index of Refraction: 1.546
    Molar Refractivity: 41.9±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 1.82
    ACD/LogD (pH 5.5): 1.88
    ACD/BCF (pH 5.5): 15.73
    ACD/KOC (pH 5.5): 250.15
    ACD/LogD (pH 7.4): 1.88
    ACD/BCF (pH 7.4): 15.73
    ACD/KOC (pH 7.4): 250.15
    Polar Surface Area: 26 Å2
    Polarizability: 16.6±0.5 10-24cm3
    Surface Tension: 44.9±3.0 dyne/cm
    Molar Volume: 132.3±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) =  2.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  288.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  78.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00112  (Modified Grain method)
    Subcooled liquid VP: 0.00362 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):  589.8
       log Kow used: 2.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  360.33 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.64E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.423E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.32  (KowWin est)
  Log Kaw used:  -0.505  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.825
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4078
   Biowin2 (Non-Linear Model)     :   0.0846
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2450  (months      )
   Biowin4 (Primary Survey Model) :   3.1246  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2807
   Biowin6 (MITI Non-Linear Model):   0.0825
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7120
 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):  0.483 Pa (0.00362 mm Hg)
  Log Koa (Koawin est  ): 2.825
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.22E-006 
       Octanol/air (Koa) model:  1.64E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000224 
       Mackay model           :  0.000497 
       Octanol/air (Koa) model:  1.31E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.4232 E-12 cm3/molecule-sec
      Half-Life =    25.275 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000361 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  131.3
      Log Koc:  2.118 

 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 = 1.089 (BCF = 12.28)
       log Kow used: 2.32 (estimated)

 Volatilization from Water:
    Henry LC:  0.00764 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1.46  hours
    Half-Life from Model Lake :      127.5  hours   (5.312 days)

 Removal In Wastewater Treatment:
    Total removal:              75.22  percent
    Total biodegradation:        0.04  percent
    Total sludge adsorption:     1.20  percent
    Total to Air:               73.97  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       40.9            607          1000       
   Water     45.5            1.44e+003    1000       
   Soil      13.3            2.88e+003    1000       
   Sediment  0.283           1.3e+004     0          
     Persistence Time: 190 hr

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