ChemSpider 2D Image | 1-{[5-Chloro-1-(4-methoxyphenyl)-6-oxo-1,6-dihydro-4-pyridazinyl]oxy}-2,5-pyrrolidinedione | C15H12ClN3O5

1-{[5-Chloro-1-(4-methoxyphenyl)-6-oxo-1,6-dihydro-4-pyridazinyl]oxy}-2,5-pyrrolidinedione

  • Molecular FormulaC15H12ClN3O5
  • Average mass349.726 Da
  • Monoisotopic mass349.046539 Da
  • ChemSpider ID2049796

More details:

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

1-{[5-Chlor-1-(4-methoxyphenyl)-6-oxo-1,6-dihydro-4-pyridazinyl]oxy}-2,5-pyrrolidindion [German] [ACD/IUPAC Name]
1-{[5-Chloro-1-(4-methoxyphenyl)-6-oxo-1,6-dihydro-4-pyridazinyl]oxy}-2,5-pyrrolidinedione [ACD/IUPAC Name]
1-{[5-Chloro-1-(4-méthoxyphényl)-6-oxo-1,6-dihydro-4-pyridazinyl]oxy}-2,5-pyrrolidinedione [French] [ACD/IUPAC Name]
2,5-Pyrrolidinedione, 1-[[5-chloro-1,6-dihydro-1-(4-methoxyphenyl)-6-oxo-4-pyridazinyl]oxy]- [ACD/Index Name]
1-((5-CHLORO-1-(4-METHOXYPHENYL)-6-OXO-1,6-DIHYDRO-4-PYRIDAZINYL)OXY)DIHYDRO-1H-PYRROLE-2,5-DIONE
1-{[5-chloro-1-(4-methoxyphenyl)-6-oxo-1,6-dihydro-4-pyridazinyl]oxy}dihydro-1H-pyrrole-2,5-dione
1-{[5-chloro-1-(4-methoxyphenyl)-6-oxo-1,6-dihydropyridazin-4-yl]oxy}pyrrolidine-2,5-dione
320421-76-9 [RN]
MFCD00793815 [MDL number]

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

Bionet1_002464 [DBID]
ZINC03104679 [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: 465.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.7±3.0 kJ/mol
    Flash Point: 235.3±31.5 °C
    Index of Refraction: 1.665
    Molar Refractivity: 84.7±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: -0.01
    ACD/LogD (pH 5.5): 0.44
    ACD/BCF (pH 5.5): 1.26
    ACD/KOC (pH 5.5): 41.11
    ACD/LogD (pH 7.4): 0.44
    ACD/BCF (pH 7.4): 1.26
    ACD/KOC (pH 7.4): 41.11
    Polar Surface Area: 89 Å2
    Polarizability: 33.6±0.5 10-24cm3
    Surface Tension: 59.6±7.0 dyne/cm
    Molar Volume: 228.1±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) =  0.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  585.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.96E-013  (Modified Grain method)
    Subcooled liquid VP: 1.78E-010 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):  171.7
       log Kow used: 0.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1343.5 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Hydrazines
       Imides
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.15E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.597E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.29  (KowWin est)
  Log Kaw used:  -12.890  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.180
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6016
   Biowin2 (Non-Linear Model)     :   0.1734
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1950  (months      )
   Biowin4 (Primary Survey Model) :   3.3197  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0468
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3376
 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):  2.37E-008 Pa (1.78E-010 mm Hg)
  Log Koa (Koawin est  ): 13.180
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  126 
       Octanol/air (Koa) model:  3.72 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.6007 E-12 cm3/molecule-sec
      Half-Life =     0.263 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.161 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.162663 E-17 cm3/molecule-sec
      Half-Life =     7.045 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5006
      Log Koc:  3.699 

 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: 0.29 (estimated)

 Volatilization from Water:
    Henry LC:  3.15E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.476E+011  hours   (1.448E+010 days)
    Half-Life from Model Lake : 3.792E+012  hours   (1.58E+011 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       0.000306        6.09         1000       
   Water     48.1            1.44e+003    1000       
   Soil      51.8            2.88e+003    1000       
   Sediment  0.0953          1.3e+004     0          
     Persistence Time: 1.19e+003 hr

    Click to predict properties on the Chemicalize site


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