ChemSpider 2D Image | N-[3-(Cyclopropylcarbamoyl)phenyl]-6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]-1,4-dihydro-3-pyridazinecarboxamide | C23H19F3N4O3

N-[3-(Cyclopropylcarbamoyl)phenyl]-6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]-1,4-dihydro-3-pyridazinecarboxamide

  • Molecular FormulaC23H19F3N4O3
  • Average mass456.417 Da
  • Monoisotopic mass456.140930 Da
  • ChemSpider ID11019486

More details:






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

3-Pyridazinecarboxamide, N-[3-[(cyclopropylamino)carbonyl]phenyl]-1,4-dihydro-6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]- [ACD/Index Name]
N-[3-(Cyclopropylcarbamoyl)phenyl]-6-methyl-4-oxo-1-[3-(trifluormethyl)phenyl]-1,4-dihydro-3-pyridazincarboxamid [German] [ACD/IUPAC Name]
N-[3-(Cyclopropylcarbamoyl)phenyl]-6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]-1,4-dihydro-3-pyridazinecarboxamide [ACD/IUPAC Name]
N-[3-(Cyclopropylcarbamoyl)phényl]-6-méthyl-4-oxo-1-[3-(trifluorométhyl)phényl]-1,4-dihydro-3-pyridazinecarboxamide [French] [ACD/IUPAC Name]
N-[3-(CYCLOPROPYLCARBAMOYL)PHENYL]-6-METHYL-4-OXO-1-[3-(TRIFLUOROMETHYL)PHENYL]PYRIDAZINE-3-CARBOXAMIDE

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.635
Molar Refractivity: 114.0±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.45
ACD/LogD (pH 5.5): 2.54
ACD/BCF (pH 5.5): 50.40
ACD/KOC (pH 5.5): 575.69
ACD/LogD (pH 7.4): 2.54
ACD/BCF (pH 7.4): 50.36
ACD/KOC (pH 7.4): 575.33
Polar Surface Area: 91 Å2
Polarizability: 45.2±0.5 10-24cm3
Surface Tension: 48.8±7.0 dyne/cm
Molar Volume: 318.4±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) =  4.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  659.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  287.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.49E-015  (Modified Grain method)
    Subcooled liquid VP: 2.01E-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):  0.256
       log Kow used: 4.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.16093 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.50E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.841E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.36  (KowWin est)
  Log Kaw used:  -13.576  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.936
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4370
   Biowin2 (Non-Linear Model)     :   0.0146
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5467  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3035  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0984
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8087
 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):  2.68E-010 Pa (2.01E-012 mm Hg)
  Log Koa (Koawin est  ): 17.936
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.12E+004 
       Octanol/air (Koa) model:  2.12E+005 
   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 =  54.4718 E-12 cm3/molecule-sec
      Half-Life =     0.196 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.356 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    :  8771
      Log Koc:  3.943 

 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 = 2.658 (BCF = 455)
       log Kow used: 4.36 (estimated)

 Volatilization from Water:
    Henry LC:  6.5E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.924E+012  hours   (8.018E+010 days)
    Half-Life from Model Lake : 2.099E+013  hours   (8.747E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              48.51  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    48.05  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       0.000942        3.94         1000       
   Water     3.77            4.32e+003    1000       
   Soil      92.2            8.64e+003    1000       
   Sediment  4.07            3.89e+004    0          
     Persistence Time: 8.27e+003 hr




                    

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