ChemSpider 2D Image | N-(3-Chloro-4-methylphenyl)-1-(4-fluorophenyl)-4-oxo-1,4-dihydro-3-pyridazinecarboxamide | C18H13ClFN3O2

N-(3-Chloro-4-methylphenyl)-1-(4-fluorophenyl)-4-oxo-1,4-dihydro-3-pyridazinecarboxamide

  • Molecular FormulaC18H13ClFN3O2
  • Average mass357.766 Da
  • Monoisotopic mass357.068024 Da
  • ChemSpider ID12260384

More details:

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

3-Pyridazinecarboxamide, N-(3-chloro-4-methylphenyl)-1-(4-fluorophenyl)-1,4-dihydro-4-oxo- [ACD/Index Name]
N-(3-Chlor-4-methylphenyl)-1-(4-fluorphenyl)-4-oxo-1,4-dihydro-3-pyridazincarboxamid [German] [ACD/IUPAC Name]
N-(3-Chloro-4-methylphenyl)-1-(4-fluorophenyl)-4-oxo-1,4-dihydro-3-pyridazinecarboxamide [ACD/IUPAC Name]
N-(3-Chloro-4-méthylphényl)-1-(4-fluorophényl)-4-oxo-1,4-dihydro-3-pyridazinecarboxamide [French] [ACD/IUPAC Name]
N-(3-chloro-4-methylphenyl)-1-(4-fluorophenyl)-4-oxo-1,4-dihydropyridazine-3-carboxamide
N-(3-chloro-4-methylphenyl)[1-(4-fluorophenyl)-4-oxohydropyridazin-3-yl]carboxamide
N-(3-chloro-4-methylphenyl)-1-(4-fluorophenyl)-4-oxopyridazine-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: 1.633
Molar Refractivity: 93.9±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.48
ACD/LogD (pH 5.5): 3.16
ACD/BCF (pH 5.5): 149.68
ACD/KOC (pH 5.5): 1254.87
ACD/LogD (pH 7.4): 3.16
ACD/BCF (pH 7.4): 149.55
ACD/KOC (pH 7.4): 1253.74
Polar Surface Area: 62 Å2
Polarizability: 37.2±0.5 10-24cm3
Surface Tension: 47.8±7.0 dyne/cm
Molar Volume: 262.9±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) =  4.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  528.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.65E-011  (Modified Grain method)
    Subcooled liquid VP: 5.2E-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):  1.342
       log Kow used: 4.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.84447 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.10E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.280E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.24  (KowWin est)
  Log Kaw used:  -11.776  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.016
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1435
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6435  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2944  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0270
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7128
 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):  6.93E-007 Pa (5.2E-009 mm Hg)
  Log Koa (Koawin est  ): 16.016
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.33 
       Octanol/air (Koa) model:  2.55E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.4903 E-12 cm3/molecule-sec
      Half-Life =     0.235 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.822 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.022E+004
      Log Koc:  4.010 

 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 = 2.561 (BCF = 364.3)
       log Kow used: 4.24 (estimated)

 Volatilization from Water:
    Henry LC:  4.1E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.701E+010  hours   (1.125E+009 days)
    Half-Life from Model Lake : 2.947E+011  hours   (1.228E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              42.05  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    41.63  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       1.72e-005       5.45         1000       
   Water     3.82            4.32e+003    1000       
   Soil      93.1            8.64e+003    1000       
   Sediment  3.06            3.89e+004    0          
     Persistence Time: 8.32e+003 hr

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