ChemSpider 2D Image | 1-(2-Chlorophenyl)-N-[4-(difluoromethoxy)-3-methoxybenzyl]-6-methyl-4-oxo-1,4-dihydro-3-pyridazinecarboxamide | C21H18ClF2N3O4

1-(2-Chlorophenyl)-N-[4-(difluoromethoxy)-3-methoxybenzyl]-6-methyl-4-oxo-1,4-dihydro-3-pyridazinecarboxamide

  • Molecular FormulaC21H18ClF2N3O4
  • Average mass449.835 Da
  • Monoisotopic mass449.095398 Da
  • ChemSpider ID11114152

More details:

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

1-(2-Chlorophenyl)-N-[4-(difluoromethoxy)-3-methoxybenzyl]-6-methyl-4-oxo-1,4-dihydro-3-pyridazinecarboxamide [ACD/IUPAC Name]
1-(2-Chlorophényl)-N-[4-(difluorométhoxy)-3-méthoxybenzyl]-6-méthyl-4-oxo-1,4-dihydro-3-pyridazinecarboxamide [French] [ACD/IUPAC Name]
1-(2-Chlorphenyl)-N-[4-(difluormethoxy)-3-methoxybenzyl]-6-methyl-4-oxo-1,4-dihydro-3-pyridazincarboxamid [German] [ACD/IUPAC Name]
3-Pyridazinecarboxamide, 1-(2-chlorophenyl)-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-1,4-dihydro-6-methyl-4-oxo- [ACD/Index Name]
1-(2-CHLOROPHENYL)-N-{[4-(DIFLUOROMETHOXY)-3-METHOXYPHENYL]METHYL}-6-METHYL-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: 1.591
Molar Refractivity: 110.2±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.06
ACD/LogD (pH 5.5): 2.66
ACD/BCF (pH 5.5): 62.00
ACD/KOC (pH 5.5): 667.66
ACD/LogD (pH 7.4): 2.65
ACD/BCF (pH 7.4): 60.72
ACD/KOC (pH 7.4): 653.87
Polar Surface Area: 80 Å2
Polarizability: 43.7±0.5 10-24cm3
Surface Tension: 43.7±7.0 dyne/cm
Molar Volume: 326.0±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) =  3.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  584.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.4E-013  (Modified Grain method)
    Subcooled liquid VP: 1.89E-010 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):  0.6323
       log Kow used: 3.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.71 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.22E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.991E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.95  (KowWin est)
  Log Kaw used:  -14.042  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.992
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8318
   Biowin2 (Non-Linear Model)     :   0.7925
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8055  (months      )
   Biowin4 (Primary Survey Model) :   3.3708  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0078
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2438
 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):  2.52E-008 Pa (1.89E-010 mm Hg)
  Log Koa (Koawin est  ): 17.992
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  119 
       Octanol/air (Koa) model:  2.41E+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 = 101.6719 E-12 cm3/molecule-sec
      Half-Life =     0.105 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.262 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    :  1.317E+004
      Log Koc:  4.120 

 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 = 2.342 (BCF = 219.5)
       log Kow used: 3.95 (estimated)

 Volatilization from Water:
    Henry LC:  2.22E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.594E+012  hours   (2.331E+011 days)
    Half-Life from Model Lake : 6.102E+013  hours   (2.543E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              27.83  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.53  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       8.31e-006       2.29         1000       
   Water     8.55            1.44e+003    1000       
   Soil      89.2            2.88e+003    1000       
   Sediment  2.27            1.3e+004     0          
     Persistence Time: 2.92e+003 hr

Click to predict properties on the Chemicalize site


Advertisement