ChemSpider 2D Image | 6-Chloro-4-(2-chlorobenzyl)-3-methylpyridazine | C12H10Cl2N2

6-Chloro-4-(2-chlorobenzyl)-3-methylpyridazine

  • Molecular FormulaC12H10Cl2N2
  • Average mass253.127 Da
  • Monoisotopic mass252.022110 Da
  • ChemSpider ID8236359

More details:

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

6-Chlor-4-(2-chlorbenzyl)-3-methylpyridazin [German] [ACD/IUPAC Name]
6-Chloro-4-(2-chlorobenzyl)-3-methylpyridazine [ACD/IUPAC Name]
6-Chloro-4-(2-chlorobenzyl)-3-méthylpyridazine [French] [ACD/IUPAC Name]
Pyridazine, 6-chloro-4-[(2-chlorophenyl)methyl]-3-methyl- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 409.3±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.6±3.0 kJ/mol
Flash Point: 233.8±12.9 °C
Index of Refraction: 1.594
Molar Refractivity: 66.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.14
ACD/LogD (pH 5.5): 3.78
ACD/BCF (pH 5.5): 435.72
ACD/KOC (pH 5.5): 2696.08
ACD/LogD (pH 7.4): 3.78
ACD/BCF (pH 7.4): 435.78
ACD/KOC (pH 7.4): 2696.43
Polar Surface Area: 26 Å2
Polarizability: 26.3±0.5 10-24cm3
Surface Tension: 48.6±3.0 dyne/cm
Molar Volume: 195.5±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) =  4.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  380.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  142.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.6E-006  (Modified Grain method)
    Subcooled liquid VP: 2.47E-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):  8.195
       log Kow used: 4.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.6228 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.77E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.503E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.03  (KowWin est)
  Log Kaw used:  -3.399  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.429
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3715
   Biowin2 (Non-Linear Model)     :   0.0304
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0769  (months      )
   Biowin4 (Primary Survey Model) :   3.0148  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0017
   Biowin6 (MITI Non-Linear Model):   0.0117
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9392
 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):  0.00329 Pa (2.47E-005 mm Hg)
  Log Koa (Koawin est  ): 7.429
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000911 
       Octanol/air (Koa) model:  6.59E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0319 
       Mackay model           :  0.0679 
       Octanol/air (Koa) model:  0.000527 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.2339 E-12 cm3/molecule-sec
      Half-Life =     3.307 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    39.689 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0499 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5419
      Log Koc:  3.734 

 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 = 2.404 (BCF = 253.7)
       log Kow used: 4.03 (estimated)

 Volatilization from Water:
    Henry LC:  9.77E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      96.97  hours   (4.04 days)
    Half-Life from Model Lake :       1191  hours   (49.63 days)

 Removal In Wastewater Treatment:
    Total removal:              31.76  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    31.06  percent
    Total to Air:                0.37  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.981           79.4         1000       
   Water     12.3            1.44e+003    1000       
   Soil      82.7            2.88e+003    1000       
   Sediment  3.98            1.3e+004     0          
     Persistence Time: 1.76e+003 hr

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