ChemSpider 2D Image | 4-Chloropyridazine-3,6-diol | C4H3ClN2O2

4-Chloropyridazine-3,6-diol

  • Molecular FormulaC4H3ClN2O2
  • Average mass146.532 Da
  • Monoisotopic mass145.988312 Da
  • ChemSpider ID71701

More details:

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

226-422-7 [EINECS]
3,6-DIHYDROXY-4-CHLOROPYRIDAZINE
3,6-Pyridazinedione, 4-chloro-1,2-dihydro- [ACD/Index Name]
4-Chlor-1,2-dihydro-3,6-pyridazindion [German] [ACD/IUPAC Name]
4-Chloro-1,2-dihydro-3,6-pyridazinedione [ACD/IUPAC Name]
4-Chloro-1,2-dihydro-3,6-pyridazinedione [French] [ACD/IUPAC Name]
4-Chloro-1,2-dihydropyridazine-3,6-dione
4-CHLORO-3,6-DIHYDROXYPYRIDAZINE
4-Chloro-6-hydroxy-3(2H)-pyridazinone
4-Chloropyridazine-3,6-diol
More...

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

CCRIS 4693 [DBID]
NSC 114056 [DBID]
NSC 163128 [DBID]
NSC 4243 [DBID]
NSC114056 [DBID]
NSC163128 [DBID]
NSC4243 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.587
    Molar Refractivity: 30.6±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: -0.65
    ACD/LogD (pH 5.5): -0.81
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 8.60
    ACD/LogD (pH 7.4): -1.08
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 4.63
    Polar Surface Area: 58 Å2
    Polarizability: 12.1±0.5 10-24cm3
    Surface Tension: 57.3±5.0 dyne/cm
    Molar Volume: 90.9±5.0 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) =  -0.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  383.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.97E-007  (Modified Grain method)
    Subcooled liquid VP: 2.07E-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):  8359
       log Kow used: -0.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Hydrazines
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.90E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.069E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.39  (KowWin est)
  Log Kaw used:  -9.110  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.720
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5664
   Biowin2 (Non-Linear Model)     :   0.2840
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7022  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5357  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0895
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7479
 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):  0.00276 Pa (2.07E-005 mm Hg)
  Log Koa (Koawin est  ): 8.720
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00109 
       Octanol/air (Koa) model:  0.000129 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0378 
       Mackay model           :  0.08 
       Octanol/air (Koa) model:  0.0102 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.2355 E-12 cm3/molecule-sec
      Half-Life =     0.808 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.698 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.025025 E-17 cm3/molecule-sec
      Half-Life =    45.794 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.0589 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  17.12
      Log Koc:  1.233 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.39 (estimated)

 Volatilization from Water:
    Henry LC:  1.9E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.73E+007  hours   (1.554E+006 days)
    Half-Life from Model Lake : 4.069E+008  hours   (1.696E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.000278        19.1         1000       
   Water     46.2            900          1000       
   Soil      53.7            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 976 hr

    Click to predict properties on the Chemicalize site


    Advertisement