ChemSpider 2D Image | 6-Chloropyridazin-3-ol | C4H3ClN2O

6-Chloropyridazin-3-ol

  • Molecular FormulaC4H3ClN2O
  • Average mass130.532 Da
  • Monoisotopic mass129.993393 Da
  • ChemSpider ID221565

More details:






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

3(2H)-Pyridazinone, 6-chloro- [ACD/Index Name]
3-Hydroxy-6-chloropyridazine
6-Chlor-3(2H)-pyridazinon [German] [ACD/IUPAC Name]
6-Chloro-3(2H)-pyridazinone [ACD/IUPAC Name]
6-Chloro-3(2H)-pyridazinone [French] [ACD/IUPAC Name]
6-Chloropyridazin-3(2H)-one
6-Chloropyridazin-3-ol
[19064-67-6]
19064-67-6 [RN]
3 (2H)-Pyridazinone, 6-chloro-
More...

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

MFCD00233955 [DBID]
NCIOpen2_000733 [DBID]
NSC75071 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 350.3±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.8±3.0 kJ/mol
Flash Point: 165.6±22.3 °C
Index of Refraction: 1.593
Molar Refractivity: 29.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.81
ACD/LogD (pH 5.5): 0.15
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 12.53
ACD/LogD (pH 7.4): -0.04
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 8.06
Polar Surface Area: 46 Å2
Polarizability: 11.6±0.5 10-24cm3
Surface Tension: 66.6±3.0 dyne/cm
Molar Volume: 86.3±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) =  0.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  332.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  116.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.26E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000342 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):  2699
       log Kow used: 0.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5488e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.89E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.711E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.26  (KowWin est)
  Log Kaw used:  -6.928  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.188
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5740
   Biowin2 (Non-Linear Model)     :   0.3323
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7375  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5588  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3373
   Biowin6 (MITI Non-Linear Model):   0.1389
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6744
 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):  0.0456 Pa (0.000342 mm Hg)
  Log Koa (Koawin est  ): 7.188
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.58E-005 
       Octanol/air (Koa) model:  3.78E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00237 
       Mackay model           :  0.00524 
       Octanol/air (Koa) model:  0.000303 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.7800 E-12 cm3/molecule-sec
      Half-Life =     0.637 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.649 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.0038 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  67.04
      Log Koc:  1.826 

 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: 0.26 (estimated)

 Volatilization from Water:
    Henry LC:  2.89E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.315E+005  hours   (9644 days)
    Half-Life from Model Lake : 2.525E+006  hours   (1.052E+005 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       0.0387          13.9         1000       
   Water     45.5            900          1000       
   Soil      54.3            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 963 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form