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ChemSpider 2D Image | 6-Methyl-4-oxo-N-(4-pyridinyl)-1-[3-(trifluoromethyl)phenyl]-1,4-dihydro-3-pyridazinecarboxamide | C18H13F3N4O2

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

  • Molecular FormulaC18H13F3N4O2
  • Average mass374.317 Da
  • Monoisotopic mass374.099060 Da
  • ChemSpider ID10979166

More details:

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

3-Pyridazinecarboxamide, 1,4-dihydro-6-methyl-4-oxo-N-4-pyridinyl-1-[3-(trifluoromethyl)phenyl]- [ACD/Index Name]
6-Methyl-4-oxo-N-(4-pyridinyl)-1-[3-(trifluormethyl)phenyl]-1,4-dihydro-3-pyridazincarboxamid [German] [ACD/IUPAC Name]
6-Methyl-4-oxo-N-(4-pyridinyl)-1-[3-(trifluoromethyl)phenyl]-1,4-dihydro-3-pyridazinecarboxamide [ACD/IUPAC Name]
6-Méthyl-4-oxo-N-(4-pyridinyl)-1-[3-(trifluorométhyl)phényl]-1,4-dihydro-3-pyridazinecarboxamide [French] [ACD/IUPAC Name]
6-METHYL-4-OXO-N-(PYRIDIN-4-YL)-1-[3-(TRIFLUOROMETHYL)PHENYL]PYRIDAZINE-3-CARBOXAMIDE

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.604
Molar Refractivity: 92.6±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.59
ACD/LogD (pH 5.5): 1.60
ACD/BCF (pH 5.5): 6.53
ACD/KOC (pH 5.5): 84.22
ACD/LogD (pH 7.4): 1.66
ACD/BCF (pH 7.4): 7.57
ACD/KOC (pH 7.4): 97.64
Polar Surface Area: 75 Å2
Polarizability: 36.7±0.5 10-24cm3
Surface Tension: 44.9±7.0 dyne/cm
Molar Volume: 269.4±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) =  3.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  520.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.55E-011  (Modified Grain method)
    Subcooled liquid VP: 8.4E-009 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):  2.898
       log Kow used: 3.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27.234 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.66E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.113E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.73  (KowWin est)
  Log Kaw used:  -13.504  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.234
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1113
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5681  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1977  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0661
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3992
 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):  1.12E-006 Pa (8.4E-009 mm Hg)
  Log Koa (Koawin est  ): 17.234
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.68 
       Octanol/air (Koa) model:  4.21E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.2971 E-12 cm3/molecule-sec
      Half-Life =     0.209 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.502 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): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.782E+004
      Log Koc:  4.444 

 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 = 2.169 (BCF = 147.6)
       log Kow used: 3.73 (estimated)

 Volatilization from Water:
    Henry LC:  7.66E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.479E+012  hours   (6.162E+010 days)
    Half-Life from Model Lake : 1.613E+013  hours   (6.722E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              19.41  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.17  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       2.07e-007       4.15         1000       
   Water     4.38            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.904           3.89e+004    0          
     Persistence Time: 7.87e+003 hr

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