ChemSpider 2D Image | 1-(4-methoxyphenyl)-4-[(4-methylphenyl)thio]-6-oxo-3-pyridazinecarboxylic acid methyl ester | C20H18N2O4S

1-(4-methoxyphenyl)-4-[(4-methylphenyl)thio]-6-oxo-3-pyridazinecarboxylic acid methyl ester

  • Molecular FormulaC20H18N2O4S
  • Average mass382.433 Da
  • Monoisotopic mass382.098724 Da
  • ChemSpider ID2561416

More details:

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

1-(4-Méthoxyphényl)-4-[(4-méthylphényl)sulfanyl]-6-oxo-1,6-dihydro-3-pyridazinecarboxylate de méthyle [French] [ACD/IUPAC Name]
1-(4-methoxyphenyl)-4-[(4-methylphenyl)thio]-6-oxo-3-pyridazinecarboxylic acid methyl ester
3-Pyridazinecarboxylic acid, 1,6-dihydro-1-(4-methoxyphenyl)-4-[(4-methylphenyl)thio]-6-oxo-, methyl ester [ACD/Index Name]
Methyl 1-(4-methoxyphenyl)-4-[(4-methylphenyl)sulfanyl]-6-oxo-1,6-dihydro-3-pyridazinecarboxylate [ACD/IUPAC Name]
Methyl-1-(4-methoxyphenyl)-4-[(4-methylphenyl)sulfanyl]-6-oxo-1,6-dihydro-3-pyridazincarboxylat [German] [ACD/IUPAC Name]
338395-97-4 [RN]
methyl 1-(4-methoxyphenyl)-4-[(4-methylphenyl)sulfanyl]-6-oxo-1,6-dihydropyridazine-3-carboxylate
methyl 1-(4-methoxyphenyl)-4-[(4-methylphenyl)sulfanyl]-6-oxopyridazine-3-carboxylate
METHYL-1-(4-METHOXYPHENYL)-4-[(4-METHYLPHENYL)SULFANYL]-6-OXO-1,6-DIHYDRO-3-PYRIDAZINECARBOXYLATE
MFCD00141157 [MDL number]

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

Bionet1_000467 [DBID]
ZINC03052907 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 531.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.7±3.0 kJ/mol
    Flash Point: 275.4±32.9 °C
    Index of Refraction: 1.613
    Molar Refractivity: 105.8±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.73
    ACD/LogD (pH 5.5): 3.24
    ACD/BCF (pH 5.5): 170.56
    ACD/KOC (pH 5.5): 1377.80
    ACD/LogD (pH 7.4): 3.24
    ACD/BCF (pH 7.4): 170.56
    ACD/KOC (pH 7.4): 1377.80
    Polar Surface Area: 94 Å2
    Polarizability: 42.0±0.5 10-24cm3
    Surface Tension: 46.3±7.0 dyne/cm
    Molar Volume: 303.9±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) =  4.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  535.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.26E-011  (Modified Grain method)
    Subcooled liquid VP: 3.51E-009 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):  0.7829
       log Kow used: 4.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.41923 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.36E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.453E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.33  (KowWin est)
  Log Kaw used:  -10.417  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.747
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9262
   Biowin2 (Non-Linear Model)     :   0.9888
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3613  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5335  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2276
   Biowin6 (MITI Non-Linear Model):   0.0320
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1819
 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):  4.68E-007 Pa (3.51E-009 mm Hg)
  Log Koa (Koawin est  ): 14.747
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.41 
       Octanol/air (Koa) model:  137 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.2573 E-12 cm3/molecule-sec
      Half-Life =     0.184 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.203 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): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.004E+004
      Log Koc:  4.002 

 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 = 2.637 (BCF = 433.2)
       log Kow used: 4.33 (estimated)

 Volatilization from Water:
    Henry LC:  9.36E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.223E+009  hours   (5.097E+007 days)
    Half-Life from Model Lake : 1.334E+010  hours   (5.56E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              46.89  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    46.44  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       0.00247         4.29         1000       
   Water     10.5            900          1000       
   Soil      84.2            1.8e+003     1000       
   Sediment  5.33            8.1e+003     0          
     Persistence Time: 1.92e+003 hr

    Click to predict properties on the Chemicalize site


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