ChemSpider 2D Image | 3-Chloro-6-(4-methoxyphenyl)pyridazine | C11H9ClN2O

3-Chloro-6-(4-methoxyphenyl)pyridazine

  • Molecular FormulaC11H9ClN2O
  • Average mass220.655 Da
  • Monoisotopic mass220.040344 Da
  • ChemSpider ID10575948

More details:






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

3-Chlor-6-(4-methoxyphenyl)pyridazin [German] [ACD/IUPAC Name]
3-Chloro-6-(4-methoxyphenyl)pyridazine [ACD/IUPAC Name]
3-CHLORO-6-(4-METHOXYPHENYL)-PYRIDAZINE
3-Chloro-6-(4-méthoxyphényl)pyridazine [French] [ACD/IUPAC Name]
58059-31-7 [RN]
MFCD01314138 [MDL number]
Pyridazine, 3-chloro-6-(4-methoxyphenyl)- [ACD/Index Name]
[58059-31-7]
1-(6-chloropyridazin-3-yl)-4-methoxybenzene
3-Chloro-6-(4-methoxy-phenyl)-pyridazine
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 407.8±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.4±3.0 kJ/mol
Flash Point: 200.4±25.9 °C
Index of Refraction: 1.576
Molar Refractivity: 58.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.80
ACD/LogD (pH 5.5): 2.18
ACD/BCF (pH 5.5): 26.57
ACD/KOC (pH 5.5): 364.05
ACD/LogD (pH 7.4): 2.18
ACD/BCF (pH 7.4): 26.57
ACD/KOC (pH 7.4): 364.06
Polar Surface Area: 35 Å2
Polarizability: 23.2±0.5 10-24cm3
Surface Tension: 46.1±3.0 dyne/cm
Molar Volume: 177.1±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) =  2.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  376.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  132.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.57E-006  (Modified Grain method)
    Subcooled liquid VP: 3.11E-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):  287.4
       log Kow used: 2.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  154.28 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.09E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.596E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.43  (KowWin est)
  Log Kaw used:  -4.604  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.034
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5920
   Biowin2 (Non-Linear Model)     :   0.5270
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4468  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4412  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3068
   Biowin6 (MITI Non-Linear Model):   0.1191
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0403
 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):  0.00415 Pa (3.11E-005 mm Hg)
  Log Koa (Koawin est  ): 7.034
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000723 
       Octanol/air (Koa) model:  2.65E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0255 
       Mackay model           :  0.0547 
       Octanol/air (Koa) model:  0.000212 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.4832 E-12 cm3/molecule-sec
      Half-Life =     0.739 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.862 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0401 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  781
      Log Koc:  2.893 

 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 = 1.171 (BCF = 14.82)
       log Kow used: 2.43 (estimated)

 Volatilization from Water:
    Henry LC:  6.09E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1430  hours   (59.57 days)
    Half-Life from Model Lake : 1.572E+004  hours   (655 days)

 Removal In Wastewater Treatment:
    Total removal:               2.95  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.81  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.647           17.7         1000       
   Water     23.1            900          1000       
   Soil      76.1            1.8e+003     1000       
   Sediment  0.167           8.1e+003     0          
     Persistence Time: 980 hr




                    

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