ChemSpider 2D Image | 3-{4-[(4-Butoxyphenyl)sulfonyl]-1-piperazinyl}-6-(4-ethyl-1-piperazinyl)pyridazine | C24H36N6O3S

3-{4-[(4-Butoxyphenyl)sulfonyl]-1-piperazinyl}-6-(4-ethyl-1-piperazinyl)pyridazine

  • Molecular FormulaC24H36N6O3S
  • Average mass488.646 Da
  • Monoisotopic mass488.256958 Da
  • ChemSpider ID18432831

More details:

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

3-{4-[(4-Butoxyphenyl)sulfonyl]-1-piperazinyl}-6-(4-ethyl-1-piperazinyl)pyridazin [German] [ACD/IUPAC Name]
3-{4-[(4-Butoxyphenyl)sulfonyl]-1-piperazinyl}-6-(4-ethyl-1-piperazinyl)pyridazine [ACD/IUPAC Name]
3-{4-[(4-Butoxyphényl)sulfonyl]-1-pipérazinyl}-6-(4-éthyl-1-pipérazinyl)pyridazine [French] [ACD/IUPAC Name]
Pyridazine, 3-[4-[(4-butoxyphenyl)sulfonyl]-1-piperazinyl]-6-(4-ethyl-1-piperazinyl)- [ACD/Index Name]
3-(4-((4-butoxyphenyl)sulfonyl)piperazin-1-yl)-6-(4-ethylpiperazin-1-yl)pyridazine

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

Density: 1.2±0.1 g/cm3
Boiling Point: 703.3±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 102.9±3.0 kJ/mol
Flash Point: 379.1±35.7 °C
Index of Refraction: 1.582
Molar Refractivity: 133.9±0.4 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.50
ACD/LogD (pH 5.5): -0.12
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 2.54
ACD/BCF (pH 7.4): 39.14
ACD/KOC (pH 7.4): 357.17
Polar Surface Area: 90 Å2
Polarizability: 53.1±0.5 10-24cm3
Surface Tension: 51.2±3.0 dyne/cm
Molar Volume: 400.9±3.0 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) =  4.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  647.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  281.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.91E-015  (Modified Grain method)
    Subcooled liquid VP: 4.08E-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):  2.095
       log Kow used: 4.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  854.35 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.26E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.814E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.23  (KowWin est)
  Log Kaw used:  -16.592  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.822
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1395
   Biowin2 (Non-Linear Model)     :   0.0015
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5951  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6249  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3953
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -4.1161
 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):  5.44E-010 Pa (4.08E-012 mm Hg)
  Log Koa (Koawin est  ): 20.822
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.51E+003 
       Octanol/air (Koa) model:  1.63E+008 
   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 = 205.5902 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.624 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  9.938E+004
      Log Koc:  4.997 

 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 = 2.559 (BCF = 362.1)
       log Kow used: 4.23 (estimated)

 Volatilization from Water:
    Henry LC:  6.26E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.067E+015  hours   (8.614E+013 days)
    Half-Life from Model Lake : 2.255E+016  hours   (9.398E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              41.52  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    41.11  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       4.53e-007       1.25         1000       
   Water     3.83            4.32e+003    1000       
   Soil      93.2            8.64e+003    1000       
   Sediment  2.99            3.89e+004    0          
     Persistence Time: 8.31e+003 hr

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