ChemSpider 2D Image | mH | C4H4N2O2

mH

  • Molecular FormulaC4H4N2O2
  • Average mass112.087 Da
  • Monoisotopic mass112.027275 Da
  • ChemSpider ID20632

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Featured data source



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

1,2,3,6-Tetrahydro-3,6-dioxopyridazine
1,2-Dihydro-3,6-pyridazindion [German] [ACD/IUPAC Name]
1,2-Dihydro-3,6-pyridazinedione [ACD/IUPAC Name]
1,2-Dihydro-3,6-pyridazinedione [French] [ACD/IUPAC Name]
1,2-dihydropyridazine-3,6-dione
123-33-1 [RN]
204-619-9 [EINECS]
3(2H)-Pyridazinone, 6-hydroxy-
3,6-Dihydroxypyridazine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ENT 18870 [DBID]
TQ7L3FCV66 [DBID]
45552_RIEDEL [DBID]
63270_FLUKA [DBID]
AC-907/30002020 [DBID]
AI3-18870 [DBID]
AIDS009145 [DBID]
AIDS-009145 [DBID]
Caswell No. 352 [DBID]
CCRIS 1879 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 477.2±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.9±3.0 kJ/mol
Flash Point: 242.4±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: -0.14
ACD/LogD (pH 5.5): -1.87
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.06
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) =  -0.89
    Log Kow (Exper. database match) =  -0.84
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  367.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.68E-008  (Modified Grain method)
    MP  (exp database):  306 deg C
    Subcooled liquid VP: 5.14E-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):  2.735e+004
       log Kow used: -0.84 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  4510 mg/L (25 deg C)
        Exper. Ref:  TOMLIN,C (1994)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  4510.00
       Exper. Ref:  TOMLIN,C (1994)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.65E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.984E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.84  (exp database)
  Log Kaw used:  -8.965  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.125
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6942
   Biowin2 (Non-Linear Model)     :   0.8049
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9515  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6860  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0181
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6890
 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):  0.00685 Pa (5.14E-005 mm Hg)
  Log Koa (Koawin est  ): 8.125
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000438 
       Octanol/air (Koa) model:  3.27E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0156 
       Mackay model           :  0.0338 
       Octanol/air (Koa) model:  0.00261 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.2560 E-12 cm3/molecule-sec
      Half-Life =     0.807 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.683 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): 0.0247 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10.35
      Log Koc:  1.015 

 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: -0.84 (expkow database)

 Volatilization from Water:
    Henry LC:  2.65E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.339E+007  hours   (9.746E+005 days)
    Half-Life from Model Lake : 2.552E+008  hours   (1.063E+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       0.00151         17.2         1000       
   Water     38.9            360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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