ChemSpider 2D Image | 4-Chloro-3,5-dimethoxypyridazine | C6H7ClN2O2

4-Chloro-3,5-dimethoxypyridazine

  • Molecular FormulaC6H7ClN2O2
  • Average mass174.585 Da
  • Monoisotopic mass174.019608 Da
  • ChemSpider ID222713

More details:






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

4-Chlor-3,5-dimethoxypyridazin [German] [ACD/IUPAC Name]
4-Chloro-3,5-dimethoxypyridazine [ACD/IUPAC Name]
4-Chloro-3,5-diméthoxypyridazine [French] [ACD/IUPAC Name]
Pyridazine, 4-chloro-3,5-dimethoxy- [ACD/Index Name]
(2S)-2,6-diaminohexanoic acid; 2-(4-isobutylphenyl)propanoic acid;Ibuprofen Lysine
4-chloro-3,5-dimethoxy-pyridazine
63910-48-5 [RN]
DS-6218
http:////www.amadischem.com/proen/535571/
http://en.atomaxchem.com/63910-48-5.html
More...

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

NCIOpen2_000703 [DBID]
NSC77856 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 324.9±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 54.4±3.0 kJ/mol
Flash Point: 150.3±26.5 °C
Index of Refraction: 1.511
Molar Refractivity: 40.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.11
ACD/LogD (pH 5.5): 1.48
ACD/BCF (pH 5.5): 7.79
ACD/KOC (pH 5.5): 151.18
ACD/LogD (pH 7.4): 1.48
ACD/BCF (pH 7.4): 7.80
ACD/KOC (pH 7.4): 151.46
Polar Surface Area: 44 Å2
Polarizability: 16.1±0.5 10-24cm3
Surface Tension: 41.5±3.0 dyne/cm
Molar Volume: 135.8±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) =  1.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  295.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  82.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000705  (Modified Grain method)
    Subcooled liquid VP: 0.00249 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):  5508
       log Kow used: 1.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  53289 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.79E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.940E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.20  (KowWin est)
  Log Kaw used:  -5.557  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.757
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7458
   Biowin2 (Non-Linear Model)     :   0.9531
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4905  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5847  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5984
   Biowin6 (MITI Non-Linear Model):   0.5177
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5353
 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):  0.332 Pa (0.00249 mm Hg)
  Log Koa (Koawin est  ): 6.757
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.04E-006 
       Octanol/air (Koa) model:  1.4E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000326 
       Mackay model           :  0.000722 
       Octanol/air (Koa) model:  0.000112 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.8271 E-12 cm3/molecule-sec
      Half-Life =     1.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.061 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000524 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  15.34
      Log Koc:  1.186 

 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 = 0.225 (BCF = 1.679)
       log Kow used: 1.20 (estimated)

 Volatilization from Water:
    Henry LC:  6.79E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.139E+004  hours   (474.8 days)
    Half-Life from Model Lake : 1.244E+005  hours   (5184 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.566           26.1         1000       
   Water     41.1            900          1000       
   Soil      58.2            1.8e+003     1000       
   Sediment  0.0915          8.1e+003     0          
     Persistence Time: 863 hr




                    

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