ChemSpider 2D Image | 5-Cyano-1-(4-methoxyphenyl)-4-methyl-6-oxo-1,6-dihydro-3-pyridazinecarboxylic acid | C14H11N3O4

5-Cyano-1-(4-methoxyphenyl)-4-methyl-6-oxo-1,6-dihydro-3-pyridazinecarboxylic acid

  • Molecular FormulaC14H11N3O4
  • Average mass285.255 Da
  • Monoisotopic mass285.074951 Da
  • ChemSpider ID788218

More details:

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

3-Pyridazinecarboxylic acid, 5-cyano-1,6-dihydro-1-(4-methoxyphenyl)-4-methyl-6-oxo- [ACD/Index Name]
5-Cyan-1-(4-methoxyphenyl)-4-methyl-6-oxo-1,6-dihydro-3-pyridazincarbonsäure [German] [ACD/IUPAC Name]
5-Cyano-1-(4-methoxyphenyl)-4-methyl-6-oxo-1,6-dihydro-3-pyridazinecarboxylic acid [ACD/IUPAC Name]
Acide 5-cyano-1-(4-méthoxyphényl)-4-méthyl-6-oxo-1,6-dihydro-3-pyridazinecarboxylique [French] [ACD/IUPAC Name]
128639-57-6 [RN]
5-Cyano-1-(4-methoxy-phenyl)-4-methyl-6-oxo-1,6-dihydro-pyridazine-3-carboxylic
5-cyano-1-(4-methoxyphenyl)-4-methyl-6-oxo-1,6-dihydropyridazine-3-carboxylic acid
5-Cyano-1-(4-methoxy-phenyl)-4-methyl-6-oxo-1,6-dihydro-pyridazine-3-carboxylic acid
5-cyano-1-(4-methoxyphenyl)-4-methyl-6-oxohydropyridazine-3-carboxylic acid
5-cyano-1-(4-methoxyphenyl)-4-methyl-6-oxopyridazine-3-carboxylic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3115/0131970 [DBID]
AI-031/41414414 [DBID]
BAS 05986035 [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: 489.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 79.6±3.0 kJ/mol
    Flash Point: 249.8±31.5 °C
    Index of Refraction: 1.628
    Molar Refractivity: 74.5±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.43
    ACD/LogD (pH 5.5): -3.23
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -3.28
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 103 Å2
    Polarizability: 29.5±0.5 10-24cm3
    Surface Tension: 53.4±7.0 dyne/cm
    Molar Volume: 209.9±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) =  2.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  507.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.58E-010  (Modified Grain method)
    Subcooled liquid VP: 1.73E-008 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):  55.3
       log Kow used: 2.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11887 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Hydrazines
       Allylic/Vinyl Nitriles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.30E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.072E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.54  (KowWin est)
  Log Kaw used:  -13.275  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.815
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1233
   Biowin2 (Non-Linear Model)     :   0.9985
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7929  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8337  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3452
   Biowin6 (MITI Non-Linear Model):   0.0759
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6600
 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):  2.31E-006 Pa (1.73E-008 mm Hg)
  Log Koa (Koawin est  ): 15.815
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.3 
       Octanol/air (Koa) model:  1.6E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.979 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.8948 E-12 cm3/molecule-sec
      Half-Life =     0.566 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.793 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.056875 E-17 cm3/molecule-sec
      Half-Life =    20.149 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  16.99
      Log Koc:  1.230 

 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: 2.54 (estimated)

 Volatilization from Water:
    Henry LC:  1.3E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.607E+011  hours   (3.169E+010 days)
    Half-Life from Model Lake : 8.298E+012  hours   (3.458E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               3.21  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.11  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       1.74e-006       13.2         1000       
   Water     18.5            360          1000       
   Soil      81.4            720          1000       
   Sediment  0.137           3.24e+003    0          
     Persistence Time: 755 hr

    Click to predict properties on the Chemicalize site


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