ChemSpider 2D Image | 1-(4-Methoxyphenyl)-4-oxo-N-[4-(1-piperidinylsulfonyl)phenyl]-1,4-dihydro-3-pyridazinecarboxamide | C23H24N4O5S

1-(4-Methoxyphenyl)-4-oxo-N-[4-(1-piperidinylsulfonyl)phenyl]-1,4-dihydro-3-pyridazinecarboxamide

  • Molecular FormulaC23H24N4O5S
  • Average mass468.526 Da
  • Monoisotopic mass468.146729 Da
  • ChemSpider ID12257462

More details:

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

1-(4-Methoxyphenyl)-4-oxo-N-[4-(1-piperidinylsulfonyl)phenyl]-1,4-dihydro-3-pyridazincarboxamid [German] [ACD/IUPAC Name]
1-(4-Methoxyphenyl)-4-oxo-N-[4-(1-piperidinylsulfonyl)phenyl]-1,4-dihydro-3-pyridazinecarboxamide [ACD/IUPAC Name]
1-(4-Méthoxyphényl)-4-oxo-N-[4-(1-pipéridinylsulfonyl)phényl]-1,4-dihydro-3-pyridazinecarboxamide [French] [ACD/IUPAC Name]
3-Pyridazinecarboxamide, 1,4-dihydro-1-(4-methoxyphenyl)-4-oxo-N-[4-(1-piperidinylsulfonyl)phenyl]- [ACD/Index Name]
[1-(4-methoxyphenyl)-4-oxohydropyridazin-3-yl]-N-[4-(piperidylsulfonyl)phenyl]carboxamide
1-(4-methoxyphenyl)-4-oxo-N-(4-piperidin-1-ylsulfonylphenyl)pyridazine-3-carboxamide
1-(4-methoxyphenyl)-4-oxo-N-[4-(piperidin-1-ylsulfonyl)phenyl]-1,4-dihydropyridazine-3-carboxamide
1-(4-methoxyphenyl)-4-oxo-N-[4-(piperidine-1-sulfonyl)phenyl]-1,4-dihydropyridazine-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: 1.657
Molar Refractivity: 125.0±0.5 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.69
ACD/LogD (pH 5.5): 2.34
ACD/BCF (pH 5.5): 35.29
ACD/KOC (pH 5.5): 446.08
ACD/LogD (pH 7.4): 2.34
ACD/BCF (pH 7.4): 35.26
ACD/KOC (pH 7.4): 445.70
Polar Surface Area: 117 Å2
Polarizability: 49.6±0.5 10-24cm3
Surface Tension: 57.3±7.0 dyne/cm
Molar Volume: 339.9±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) =  4.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  686.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  299.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.23E-016  (Modified Grain method)
    Subcooled liquid VP: 3.77E-013 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):  0.4037
       log Kow used: 4.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.79529 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.91E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.933E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.04  (KowWin est)
  Log Kaw used:  -16.392  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.432
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8734
   Biowin2 (Non-Linear Model)     :   0.6989
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0290  (months      )
   Biowin4 (Primary Survey Model) :   3.4321  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0650
   Biowin6 (MITI Non-Linear Model):   0.0032
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5358
 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):  5.03E-011 Pa (3.77E-013 mm Hg)
  Log Koa (Koawin est  ): 20.432
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.97E+004 
       Octanol/air (Koa) model:  6.64E+007 
   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 =  70.7966 E-12 cm3/molecule-sec
      Half-Life =     0.151 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.813 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.066E+004
      Log Koc:  4.315 

 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 = 2.410 (BCF = 257.3)
       log Kow used: 4.04 (estimated)

 Volatilization from Water:
    Henry LC:  9.91E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.279E+015  hours   (5.328E+013 days)
    Half-Life from Model Lake : 1.395E+016  hours   (5.813E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              31.92  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    31.59  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       2.45e-005       3.54         1000       
   Water     8.44            1.44e+003    1000       
   Soil      88.8            2.88e+003    1000       
   Sediment  2.79            1.3e+004     0          
     Persistence Time: 2.93e+003 hr

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