ChemSpider 2D Image | 3,5-pyridazinediol | C4H4N2O2

3,5-pyridazinediol

  • Molecular FormulaC4H4N2O2
  • Average mass112.087 Da
  • Monoisotopic mass112.027275 Da
  • ChemSpider ID284606

More details:

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

17285-29-9 [RN]
3(2H)-Pyridazinone, 5-hydroxy- [ACD/Index Name]
3,5-pyridazinediol [ACD/Index Name] [ACD/IUPAC Name]
3,5-Pyridazinediol [French] [ACD/Index Name] [ACD/IUPAC Name]
5-Hydroxy-3(2H)-pyridazinon [German] [ACD/IUPAC Name]
5-Hydroxy-3(2H)-pyridazinone [ACD/IUPAC Name]
5-Hydroxy-3(2H)-pyridazinone [French] [ACD/IUPAC Name]
Pyridazine-3,5-diol
"PYRIDAZINE-3,5-DIOL"
[17285-29-9] [RN]
More...

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

CCRIS 4693 [DBID]
NSC273048 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 466.5±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.6±3.0 kJ/mol
    Flash Point: 236.0±23.2 °C
    Index of Refraction: 1.640
    Molar Refractivity: 26.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 0.37
    ACD/LogD (pH 5.5): -3.37
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -3.55
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 66 Å2
    Polarizability: 10.4±0.5 10-24cm3
    Surface Tension: 92.5±3.0 dyne/cm
    Molar Volume: 72.7±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) =  -2.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  325.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  105.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.31E-006  (Modified Grain method)
    Subcooled liquid VP: 2.64E-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):  1e+006
       log Kow used: -2.30 (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:
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.77E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.357E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.30  (KowWin est)
  Log Kaw used:  -7.627  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.327
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8597
   Biowin2 (Non-Linear Model)     :   0.8891
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0890  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7933  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6762
   Biowin6 (MITI Non-Linear Model):   0.7362
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5429
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00352 Pa (2.64E-005 mm Hg)
  Log Koa (Koawin est  ): 5.327
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000852 
       Octanol/air (Koa) model:  5.21E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0299 
       Mackay model           :  0.0638 
       Octanol/air (Koa) model:  4.17E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 111.5210 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.151 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): 0.0468 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 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: -2.30 (estimated)

 Volatilization from Water:
    Henry LC:  5.77E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.074E+006  hours   (4.476E+004 days)
    Half-Life from Model Lake : 1.172E+007  hours   (4.883E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.0134          2.27         1000       
   Water     39.4            360          1000       
   Soil      60.5            720          1000       
   Sediment  0.072           3.24e+003    0          
     Persistence Time: 563 hr

    Click to predict properties on the Chemicalize site


    Advertisement