ChemSpider 2D Image | N-(3-Acetamidophenyl)-2-methyl-3-oxo-5,6-diphenyl-2,3-dihydro-4-pyridazinecarboxamide | C26H22N4O3

N-(3-Acetamidophenyl)-2-methyl-3-oxo-5,6-diphenyl-2,3-dihydro-4-pyridazinecarboxamide

  • Molecular FormulaC26H22N4O3
  • Average mass438.478 Da
  • Monoisotopic mass438.169189 Da
  • ChemSpider ID13143792

More details:

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

4-Pyridazinecarboxamide, N-[3-(acetylamino)phenyl]-2,3-dihydro-2-methyl-3-oxo-5,6-diphenyl- [ACD/Index Name]
N-(3-Acetamidophenyl)-2-methyl-3-oxo-5,6-diphenyl-2,3-dihydro-4-pyridazincarboxamid [German] [ACD/IUPAC Name]
N-(3-Acetamidophenyl)-2-methyl-3-oxo-5,6-diphenyl-2,3-dihydro-4-pyridazinecarboxamide [ACD/IUPAC Name]
N-(3-Acétamidophényl)-2-méthyl-3-oxo-5,6-diphényl-2,3-dihydro-4-pyridazinecarboxamide [French] [ACD/IUPAC Name]
N-(3-Acetamidophenyl)-2-methyl-3-oxo-5,6-diphenyl-2,3-dihydropyridazine-4-carboxamide
N-(3-acetamidophenyl)-2-methyl-3-oxo-5,6-diphenylpyridazine-4-carboxamide
N-[3-(acetylamino)phenyl]-2-methyl-3-oxo-5,6-diphenyl-2,3-dihydro-4-pyridazinecarboxamide
N-{3-[(2-methyl-3-oxo-5,6-diphenyl-2-hydropyridazin-4-yl)carbonylamino]phenyl}acetamide

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.645
Molar Refractivity: 127.5±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.71
ACD/LogD (pH 5.5): 2.87
ACD/BCF (pH 5.5): 88.91
ACD/KOC (pH 5.5): 864.30
ACD/LogD (pH 7.4): 2.87
ACD/BCF (pH 7.4): 88.91
ACD/KOC (pH 7.4): 864.30
Polar Surface Area: 91 Å2
Polarizability: 50.5±0.5 10-24cm3
Surface Tension: 49.8±7.0 dyne/cm
Molar Volume: 351.7±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) =  4.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  739.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  324.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.11E-018  (Modified Grain method)
    Subcooled liquid VP: 1.47E-014 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):  0.5633
       log Kow used: 4.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.39469 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.24E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.258E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.09  (KowWin est)
  Log Kaw used:  -18.593  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.683
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2153
   Biowin2 (Non-Linear Model)     :   0.9969
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1658  (months      )
   Biowin4 (Primary Survey Model) :   3.6357  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2232
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3585
 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):  1.96E-012 Pa (1.47E-014 mm Hg)
  Log Koa (Koawin est  ): 22.683
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.53E+006 
       Octanol/air (Koa) model:  1.18E+010 
   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 = 229.1346 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.560 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 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    :  3.741E+006
      Log Koc:  6.573 

 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 = 2.451 (BCF = 282.6)
       log Kow used: 4.09 (estimated)

 Volatilization from Water:
    Henry LC:  6.24E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.965E+017  hours   (8.186E+015 days)
    Half-Life from Model Lake : 2.143E+018  hours   (8.931E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              34.34  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.98  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       4.66e-006       1.03         1000       
   Water     8.37            1.44e+003    1000       
   Soil      88.5            2.88e+003    1000       
   Sediment  3.13            1.3e+004     0          
     Persistence Time: 2.95e+003 hr

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