ChemSpider 2D Image | Methyl 6-hydroxypyridazine-3-carboxylate | C6H6N2O3

Methyl 6-hydroxypyridazine-3-carboxylate

  • Molecular FormulaC6H6N2O3
  • Average mass154.123 Da
  • Monoisotopic mass154.037842 Da
  • ChemSpider ID7414594

More details:

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

3-Pyridazinecarboxylic acid, 1,6-dihydro-6-oxo-, methyl ester [ACD/Index Name]
63001-30-9 [RN]
6-Oxo-1,6-dihydro-3-pyridazinecarboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 6-hydroxypyridazine-3-carboxylate
Methyl 6-oxo-1,6-dihydro-3-pyridazinecarboxylate [ACD/IUPAC Name]
methyl 6-oxo-1,6-dihydropyridazine-3-carboxylate
Methyl-6-oxo-1,6-dihydro-3-pyridazincarboxylat [German] [ACD/IUPAC Name]
[63001-30-9] [RN]
1,​6-​dihydro-​6-​oxo-3-​pyridazinecarboxylic acid methyl ester
1,6-Dihydro-3-(methoxycarbonyl)-6-oxo-1,2-diazine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
ZINC07996961 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.580
Molar Refractivity: 36.7±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.70
ACD/LogD (pH 5.5): -0.58
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 11.52
ACD/LogD (pH 7.4): -0.58
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 11.51
Polar Surface Area: 68 Å2
Polarizability: 14.5±0.5 10-24cm3
Surface Tension: 50.6±7.0 dyne/cm
Molar Volume: 110.1±7.0 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) =  -0.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  365.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  131.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.97E-006  (Modified Grain method)
    Subcooled liquid VP: 5.8E-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):  8726
       log Kow used: -0.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.3652e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.90E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.155E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.46  (KowWin est)
  Log Kaw used:  -7.797  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.337
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8484
   Biowin2 (Non-Linear Model)     :   0.9926
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9988  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8543  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6101
   Biowin6 (MITI Non-Linear Model):   0.6454
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7813
 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):  0.00773 Pa (5.8E-005 mm Hg)
  Log Koa (Koawin est  ): 7.337
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000388 
       Octanol/air (Koa) model:  5.33E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0138 
       Mackay model           :  0.0301 
       Octanol/air (Koa) model:  0.000426 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.9976 E-12 cm3/molecule-sec
      Half-Life =     0.629 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.551 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): 0.022 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  19.39
      Log Koc:  1.288 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.186E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.551  years  
  Kb Half-Life at pH 7:      35.505  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.46 (estimated)

 Volatilization from Water:
    Henry LC:  3.9E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.864E+006  hours   (7.766E+004 days)
    Half-Life from Model Lake : 2.033E+007  hours   (8.472E+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       0.00927         13.8         1000       
   Water     38.9            360          1000       
   Soil      61.1            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 578 hr

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