ChemSpider 2D Image | 2-Bromo-4-cyano-6-ethoxyphenyl 1-(4-chlorophenyl)-6-methyl-4-oxo-1,4-dihydro-3-pyridazinecarboxylate | C21H15BrClN3O4

2-Bromo-4-cyano-6-ethoxyphenyl 1-(4-chlorophenyl)-6-methyl-4-oxo-1,4-dihydro-3-pyridazinecarboxylate

  • Molecular FormulaC21H15BrClN3O4
  • Average mass488.719 Da
  • Monoisotopic mass486.993439 Da
  • ChemSpider ID10920157

More details:

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

1-(4-Chlorophényl)-6-méthyl-4-oxo-1,4-dihydro-3-pyridazinecarboxylate de 2-bromo-4-cyano-6-éthoxyphényle [French] [ACD/IUPAC Name]
2-Brom-4-cyan-6-ethoxyphenyl-1-(4-chlorphenyl)-6-methyl-4-oxo-1,4-dihydro-3-pyridazincarboxylat [German] [ACD/IUPAC Name]
2-Bromo-4-cyano-6-ethoxyphenyl 1-(4-chlorophenyl)-6-methyl-4-oxo-1,4-dihydro-3-pyridazinecarboxylate [ACD/IUPAC Name]
3-Pyridazinecarboxylic acid, 1-(4-chlorophenyl)-1,4-dihydro-6-methyl-4-oxo-, 2-bromo-4-cyano-6-ethoxyphenyl ester [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 595.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.7±3.0 kJ/mol
Flash Point: 313.9±32.9 °C
Index of Refraction: 1.639
Molar Refractivity: 116.9±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.07
ACD/LogD (pH 5.5): 4.27
ACD/BCF (pH 5.5): 1043.49
ACD/KOC (pH 5.5): 5037.72
ACD/LogD (pH 7.4): 4.27
ACD/BCF (pH 7.4): 1043.49
ACD/KOC (pH 7.4): 5037.72
Polar Surface Area: 92 Å2
Polarizability: 46.3±0.5 10-24cm3
Surface Tension: 51.2±7.0 dyne/cm
Molar Volume: 324.9±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) =  4.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  572.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.48E-012  (Modified Grain method)
    Subcooled liquid VP: 3.76E-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):  0.05874
       log Kow used: 4.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.031807 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.58E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.620E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.56  (KowWin est)
  Log Kaw used:  -11.190  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.750
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8420
   Biowin2 (Non-Linear Model)     :   0.9476
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7538  (months      )
   Biowin4 (Primary Survey Model) :   3.0424  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2652
   Biowin6 (MITI Non-Linear Model):   0.0141
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3875
 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):  5.01E-008 Pa (3.76E-010 mm Hg)
  Log Koa (Koawin est  ): 15.750
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  59.8 
       Octanol/air (Koa) model:  1.38E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.1622 E-12 cm3/molecule-sec
      Half-Life =     0.184 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.207 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   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    :  2638
      Log Koc:  3.421 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.735E-001  L/mol-sec
  Kb Half-Life at pH 8:      16.943  days   
  Kb Half-Life at pH 7:     169.427  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.810 (BCF = 646.1)
       log Kow used: 4.56 (estimated)

 Volatilization from Water:
    Henry LC:  1.58E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.192E+009  hours   (3.413E+008 days)
    Half-Life from Model Lake : 8.937E+010  hours   (3.724E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              59.15  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    58.60  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       0.0026          3.73         1000       
   Water     7.65            1.44e+003    1000       
   Soil      83.7            2.88e+003    1000       
   Sediment  8.68            1.3e+004     0          
     Persistence Time: 3.07e+003 hr

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