ChemSpider 2D Image | Methyl 1-(3-chlorophenyl)-4-oxo-1,4-dihydro-3-pyridazinecarboxylate | C12H9ClN2O3

Methyl 1-(3-chlorophenyl)-4-oxo-1,4-dihydro-3-pyridazinecarboxylate

  • Molecular FormulaC12H9ClN2O3
  • Average mass264.664 Da
  • Monoisotopic mass264.030182 Da
  • ChemSpider ID1222583

More details:

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

1-(3-Chlorophényl)-4-oxo-1,4-dihydro-3-pyridazinecarboxylate de méthyle [French] [ACD/IUPAC Name]
3-Pyridazinecarboxylic acid, 1-(3-chlorophenyl)-1,4-dihydro-4-oxo-, methyl ester [ACD/Index Name]
Methyl 1-(3-chlorophenyl)-4-oxo-1,4-dihydro-3-pyridazinecarboxylate [ACD/IUPAC Name]
Methyl-1-(3-chlorphenyl)-4-oxo-1,4-dihydro-3-pyridazincarboxylat [German] [ACD/IUPAC Name]
478063-66-0 [RN]
methyl 1-(3-chlorophenyl)-4-oxo-1,4-dihydropyridazine-3-carboxylate
MFCD01871606 [MDL number]

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

ZINC01394421 [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: 395.7±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.6±3.0 kJ/mol
Flash Point: 193.1±28.4 °C
Index of Refraction: 1.611
Molar Refractivity: 67.3±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.41
ACD/LogD (pH 5.5): 1.77
ACD/BCF (pH 5.5): 12.99
ACD/KOC (pH 5.5): 218.16
ACD/LogD (pH 7.4): 1.77
ACD/BCF (pH 7.4): 12.99
ACD/KOC (pH 7.4): 218.16
Polar Surface Area: 59 Å2
Polarizability: 26.7±0.5 10-24cm3
Surface Tension: 49.4±7.0 dyne/cm
Molar Volume: 193.8±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) =  1.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  376.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  145.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.82E-006  (Modified Grain method)
    Subcooled liquid VP: 3.01E-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):  584.6
       log Kow used: 1.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  416.51 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.05E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.084E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.79  (KowWin est)
  Log Kaw used:  -7.432  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.222
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6201
   Biowin2 (Non-Linear Model)     :   0.7030
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5254  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5073  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4381
   Biowin6 (MITI Non-Linear Model):   0.1828
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3946
 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):  0.00401 Pa (3.01E-005 mm Hg)
  Log Koa (Koawin est  ): 9.222
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000748 
       Octanol/air (Koa) model:  0.000409 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0263 
       Mackay model           :  0.0564 
       Octanol/air (Koa) model:  0.0317 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.4081 E-12 cm3/molecule-sec
      Half-Life =     0.271 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.257 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): 0.0414 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  55.66
      Log Koc:  1.746 

 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 = 0.675 (BCF = 4.732)
       log Kow used: 1.79 (estimated)

 Volatilization from Water:
    Henry LC:  9.05E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.052E+006  hours   (4.385E+004 days)
    Half-Life from Model Lake : 1.148E+007  hours   (4.784E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.00  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       0.00943         6.25         1000       
   Water     27.3            900          1000       
   Soil      72.6            1.8e+003     1000       
   Sediment  0.0848          8.1e+003     0          
     Persistence Time: 1.29e+003 hr

Click to predict properties on the Chemicalize site


Advertisement