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Search term: MF = 'C_{24}H_{21}ClN_{4}O_{3}S'
ChemSpider 2D Image | 4-Chloro-5-[4-(2-naphthylsulfonyl)-1-piperazinyl]-2-phenyl-3(2H)-pyridazinone | C24H21ClN4O3S

4-Chloro-5-[4-(2-naphthylsulfonyl)-1-piperazinyl]-2-phenyl-3(2H)-pyridazinone

  • Molecular FormulaC24H21ClN4O3S
  • Average mass480.966 Da
  • Monoisotopic mass480.102295 Da
  • ChemSpider ID1244021

More details:

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

3(2H)-Pyridazinone, 4-chloro-5-[4-(2-naphthalenylsulfonyl)-1-piperazinyl]-2-phenyl- [ACD/Index Name]
4-Chlor-5-[4-(2-naphthylsulfonyl)-1-piperazinyl]-2-phenyl-3(2H)-pyridazinon [German] [ACD/IUPAC Name]
4-Chloro-5-[4-(2-naphthylsulfonyl)-1-piperazinyl]-2-phenyl-3(2H)-pyridazinone [ACD/IUPAC Name]
4-Chloro-5-[4-(2-naphthylsulfonyl)piperazin-1-yl]-2-phenylpyridazin-3(2H)-one
4-Chloro-5-[4-(2-naphtylsulfonyl)-1-pipérazinyl]-2-phényl-3(2H)-pyridazinone [French] [ACD/IUPAC Name]
4-chloro-5-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-phenylpyridazin-3-one
4-chloro-5-[4-(2-naphthylsulfonyl)piperazinyl]-2-phenyl-2-hydropyridazin-3-one
4-chloro-5-[4-(naphthalen-2-ylsulfonyl)piperazin-1-yl]-2-phenylpyridazin-3(2H)-one
4-Chloro-5-[4-(naphthalene-2-sulfonyl)-piperazin-1-yl]-2-phenyl-2H-pyridazin-3-one
4-CHLORO-5-[4-(NAPHTHALENE-2-SULFONYL)PIPERAZIN-1-YL]-2-PHENYLPYRIDAZIN-3-ONE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3768/0159834 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 640.7±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 94.6±3.0 kJ/mol
    Flash Point: 341.3±34.3 °C
    Index of Refraction: 1.694
    Molar Refractivity: 130.5±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.49
    ACD/LogD (pH 5.5): 3.79
    ACD/BCF (pH 5.5): 448.26
    ACD/KOC (pH 5.5): 2748.88
    ACD/LogD (pH 7.4): 3.79
    ACD/BCF (pH 7.4): 449.74
    ACD/KOC (pH 7.4): 2757.98
    Polar Surface Area: 82 Å2
    Polarizability: 51.8±0.5 10-24cm3
    Surface Tension: 59.6±7.0 dyne/cm
    Molar Volume: 340.0±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) =  3.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  669.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  291.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.15E-015  (Modified Grain method)
    Subcooled liquid VP: 1.07E-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):  1.739
       log Kow used: 3.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1576 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Hydrazines
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.98E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.185E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.20  (KowWin est)
  Log Kaw used:  -14.691  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.891
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3300
   Biowin2 (Non-Linear Model)     :   0.0022
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7303  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7701  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6125
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6210
 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):  1.43E-010 Pa (1.07E-012 mm Hg)
  Log Koa (Koawin est  ): 17.891
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.1E+004 
       Octanol/air (Koa) model:  1.91E+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 = 132.5616 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.968 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.162663 E-17 cm3/molecule-sec
      Half-Life =     7.045 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    :  9.856E+005
      Log Koc:  5.994 

 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 = 1.767 (BCF = 58.51)
       log Kow used: 3.20 (estimated)

 Volatilization from Water:
    Henry LC:  4.98E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.578E+013  hours   (1.074E+012 days)
    Half-Life from Model Lake : 2.813E+014  hours   (1.172E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               7.80  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.66  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       0.000172        1.91         1000       
   Water     5.8             4.32e+003    1000       
   Soil      93.9            8.64e+003    1000       
   Sediment  0.276           3.89e+004    0          
     Persistence Time: 6.98e+003 hr

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