ChemSpider 2D Image | 3,6-Dichloro-4-(2-methyl-2-butanyl)pyridazine | C9H12Cl2N2

3,6-Dichloro-4-(2-methyl-2-butanyl)pyridazine

  • Molecular FormulaC9H12Cl2N2
  • Average mass219.111 Da
  • Monoisotopic mass218.037750 Da
  • ChemSpider ID164494

More details:






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

3,6-Dichlor-4-(2-methyl-2-butanyl)pyridazin [German] [ACD/IUPAC Name]
3,6-Dichloro-4-(2-methyl-2-butanyl)pyridazine [ACD/IUPAC Name]
3,6-Dichloro-4-(2-méthyl-2-butanyl)pyridazine [French] [ACD/IUPAC Name]
Pyridazine, 3,6-dichloro-4-(1,1-dimethylpropyl)- [ACD/Index Name]
115885-67-1 [RN]
133740-16-6 [RN]
MFCD28157365
pyridazine,3,6-dichloro-4-(1,1-dimethylpropyl)-

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

Density: 1.2±0.1 g/cm3
Boiling Point: 312.2±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.1±3.0 kJ/mol
Flash Point: 171.7±12.1 °C
Index of Refraction: 1.516
Molar Refractivity: 55.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.12
ACD/LogD (pH 5.5): 3.36
ACD/BCF (pH 5.5): 209.06
ACD/KOC (pH 5.5): 1593.86
ACD/LogD (pH 7.4): 3.36
ACD/BCF (pH 7.4): 209.06
ACD/KOC (pH 7.4): 1593.86
Polar Surface Area: 26 Å2
Polarizability: 21.9±0.5 10-24cm3
Surface Tension: 38.3±3.0 dyne/cm
Molar Volume: 183.0±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) =  3.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  317.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  97.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000154  (Modified Grain method)
    Subcooled liquid VP: 0.000776 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):  27.65
       log Kow used: 3.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26.167 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.15E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.606E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.63  (KowWin est)
  Log Kaw used:  -0.056  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.686
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0945
   Biowin2 (Non-Linear Model)     :   0.0029
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0896  (months      )
   Biowin4 (Primary Survey Model) :   3.0475  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1991
   Biowin6 (MITI Non-Linear Model):   0.0380
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6108
 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):  0.103 Pa (0.000776 mm Hg)
  Log Koa (Koawin est  ): 3.686
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.9E-005 
       Octanol/air (Koa) model:  1.19E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00105 
       Mackay model           :  0.00231 
       Octanol/air (Koa) model:  9.53E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.7547 E-12 cm3/molecule-sec
      Half-Life =     6.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    73.146 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00168 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  680.8
      Log Koc:  2.833 

 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 = 2.095 (BCF = 124.4)
       log Kow used: 3.63 (estimated)

 Volatilization from Water:
    Henry LC:  0.0215 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.551  hours
    Half-Life from Model Lake :        141  hours   (5.877 days)

 Removal In Wastewater Treatment:
    Total removal:              90.10  percent
    Total biodegradation:        0.06  percent
    Total sludge adsorption:     9.70  percent
    Total to Air:               80.34  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       19.2            146          1000       
   Water     28.5            1.44e+003    1000       
   Soil      48.9            2.88e+003    1000       
   Sediment  3.41            1.3e+004     0          
     Persistence Time: 297 hr




                    

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