ChemSpider 2D Image | 3,6-Dimethylpyridazine | C6H8N2

3,6-Dimethylpyridazine

  • Molecular FormulaC6H8N2
  • Average mass108.141 Da
  • Monoisotopic mass108.068748 Da
  • ChemSpider ID459399

More details:






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

3,6-Dimethylpyridazin [German] [ACD/IUPAC Name]
3,6-Dimethylpyridazine [ACD/IUPAC Name]
3,6-Diméthylpyridazine [French] [ACD/IUPAC Name]
Pyrazine, (chloromethyl)-
Pyridazine, 3,6-dimethyl- [ACD/Index Name]
"3,6-DIMETHYLPYRIDAZINE"|"3,6-DIMETHYLPYRIDAZINE"
1632-74-2 [RN]
3,6-Dimethyl pyridazine
3,6-Dimethylpyridazine (en)
DS-6831
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-45345]
    • Safety:

      20/21/22 Novochemy [NC-45345]
      20/21/36/37/39 Novochemy [NC-45345]
      GHS07; GHS09 Novochemy [NC-45345]
      H332; H403 Novochemy [NC-45345]
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy [NC-45345]
      Warning Novochemy [NC-45345]
      Xn Novochemy [NC-45345]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 228.2±9.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.6±3.0 kJ/mol
Flash Point: 100.4±11.7 °C
Index of Refraction: 1.504
Molar Refractivity: 32.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.15
ACD/LogD (pH 5.5): 0.52
ACD/BCF (pH 5.5): 1.46
ACD/KOC (pH 5.5): 45.16
ACD/LogD (pH 7.4): 0.54
ACD/BCF (pH 7.4): 1.51
ACD/KOC (pH 7.4): 46.70
Polar Surface Area: 26 Å2
Polarizability: 12.7±0.5 10-24cm3
Surface Tension: 38.9±3.0 dyne/cm
Molar Volume: 108.4±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) =  1.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  234.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  37.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0465  (Modified Grain method)
    Subcooled liquid VP: 0.0601 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):  1.442e+004
       log Kow used: 1.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  65250 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.49E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.588E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.03  (KowWin est)
  Log Kaw used:  -3.846  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.876
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8054
   Biowin2 (Non-Linear Model)     :   0.9326
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8105  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5547  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4898
   Biowin6 (MITI Non-Linear Model):   0.5642
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0983
 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):  8.01 Pa (0.0601 mm Hg)
  Log Koa (Koawin est  ): 4.876
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.74E-007 
       Octanol/air (Koa) model:  1.85E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.35E-005 
       Mackay model           :  2.99E-005 
       Octanol/air (Koa) model:  1.48E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.0081 E-12 cm3/molecule-sec
      Half-Life =    10.611 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.17E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  47.05
      Log Koc:  1.673 

 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 = 0.097 (BCF = 1.25)
       log Kow used: 1.03 (estimated)

 Volatilization from Water:
    Henry LC:  3.49E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      175.5  hours   (7.313 days)
    Half-Life from Model Lake :       2002  hours   (83.41 days)

 Removal In Wastewater Treatment:
    Total removal:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  percent
    Total to Air:                0.20  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       6.8             255          1000       
   Water     41              360          1000       
   Soil      52.1            720          1000       
   Sediment  0.0827          3.24e+003    0          
     Persistence Time: 390 hr




                    

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