ChemSpider 2D Image | Ethyl 3-[(3-acetylphenyl)amino]-5,6-diphenyl-4-pyridazinecarboxylate | C27H23N3O3

Ethyl 3-[(3-acetylphenyl)amino]-5,6-diphenyl-4-pyridazinecarboxylate

  • Molecular FormulaC27H23N3O3
  • Average mass437.490 Da
  • Monoisotopic mass437.173950 Da
  • ChemSpider ID4921412

More details:

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

3-[(3-Acétylphényl)amino]-5,6-diphényl-4-pyridazinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
4-Pyridazinecarboxylic acid, 3-[(3-acetylphenyl)amino]-5,6-diphenyl-, ethyl ester [ACD/Index Name]
Ethyl 3-[(3-acetylphenyl)amino]-5,6-diphenyl-4-pyridazinecarboxylate [ACD/IUPAC Name]
ethyl 3-[(3-acetylphenyl)amino]-5,6-diphenylpyridazine-4-carboxylate
Ethyl-3-[(3-acetylphenyl)amino]-5,6-diphenyl-4-pyridazincarboxylat [German] [ACD/IUPAC Name]
455895-38-2 [RN]
ethyl 3-((3-acetylphenyl)imino)-5,6-diphenyl-2,3-dihydropyridazine-4-carboxylate

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

ZINC06144184 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 640.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.6±3.0 kJ/mol
Flash Point: 341.3±31.5 °C
Index of Refraction: 1.629
Molar Refractivity: 127.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 6.63
ACD/LogD (pH 5.5): 5.73
ACD/BCF (pH 5.5): 13331.10
ACD/KOC (pH 5.5): 31196.60
ACD/LogD (pH 7.4): 5.73
ACD/BCF (pH 7.4): 13337.47
ACD/KOC (pH 7.4): 31211.50
Polar Surface Area: 81 Å2
Polarizability: 50.5±0.5 10-24cm3
Surface Tension: 52.6±3.0 dyne/cm
Molar Volume: 358.4±3.0 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) =  6.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  644.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  280.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.38E-015  (Modified Grain method)
    Subcooled liquid VP: 4.89E-012 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):  0.003173
       log Kow used: 6.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.1292 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.14E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.339E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.73  (KowWin est)
  Log Kaw used:  -14.677  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.407
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7427
   Biowin2 (Non-Linear Model)     :   0.8922
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2591  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3247  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1204
   Biowin6 (MITI Non-Linear Model):   0.0027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6946
 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):  6.52E-010 Pa (4.89E-012 mm Hg)
  Log Koa (Koawin est  ): 21.407
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.6E+003 
       Octanol/air (Koa) model:  6.27E+008 
   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 =  77.2472 E-12 cm3/molecule-sec
      Half-Life =     0.138 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.662 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  7.492E+004
      Log Koc:  4.875 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.645 (BCF = 4414)
       log Kow used: 6.73 (estimated)

 Volatilization from Water:
    Henry LC:  5.14E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.383E+013  hours   (9.927E+011 days)
    Half-Life from Model Lake : 2.599E+014  hours   (1.083E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              93.68  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.90  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       6.51e-005       3.32         1000       
   Water     1.95            900          1000       
   Soil      42              1.8e+003     1000       
   Sediment  56.1            8.1e+003     0          
     Persistence Time: 3.91e+003 hr

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