ChemSpider 2D Image | 3-(3,5-Dimethyl-1H-pyrazol-1-yl)-6-{4-[(4-methoxy-2,5-dimethylphenyl)sulfonyl]-1-piperazinyl}pyridazine | C22H28N6O3S

3-(3,5-Dimethyl-1H-pyrazol-1-yl)-6-{4-[(4-methoxy-2,5-dimethylphenyl)sulfonyl]-1-piperazinyl}pyridazine

  • Molecular FormulaC22H28N6O3S
  • Average mass456.561 Da
  • Monoisotopic mass456.194366 Da
  • ChemSpider ID21086044

More details:

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

3-(3,5-Dimethyl-1H-pyrazol-1-yl)-6-{4-[(4-methoxy-2,5-dimethylphenyl)sulfonyl]-1-piperazinyl}pyridazin [German] [ACD/IUPAC Name]
3-(3,5-Dimethyl-1H-pyrazol-1-yl)-6-{4-[(4-methoxy-2,5-dimethylphenyl)sulfonyl]-1-piperazinyl}pyridazine [ACD/IUPAC Name]
3-(3,5-Diméthyl-1H-pyrazol-1-yl)-6-{4-[(4-méthoxy-2,5-diméthylphényl)sulfonyl]-1-pipérazinyl}pyridazine [French] [ACD/IUPAC Name]
Pyridazine, 3-(3,5-dimethyl-1H-pyrazol-1-yl)-6-[4-[(4-methoxy-2,5-dimethylphenyl)sulfonyl]-1-piperazinyl]- [ACD/Index Name]
1019104-98-3 [RN]
3-(3,5-dimethyl-1H-pyrazol-1-yl)-6-(4-((4-methoxy-2,5-dimethylphenyl)sulfonyl)piperazin-1-yl)pyridazine
3-(3,5-dimethyl-1H-pyrazol-1-yl)-6-[4-(4-methoxy-2,5-dimethylbenzenesulfonyl)piperazin-1-yl]pyridazine

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

Density: 1.3±0.1 g/cm3
Boiling Point: 689.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 101.1±3.0 kJ/mol
Flash Point: 371.0±34.3 °C
Index of Refraction: 1.653
Molar Refractivity: 125.0±0.5 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.93
ACD/LogD (pH 5.5): 3.50
ACD/BCF (pH 5.5): 264.68
ACD/KOC (pH 5.5): 1854.62
ACD/LogD (pH 7.4): 3.53
ACD/BCF (pH 7.4): 281.11
ACD/KOC (pH 7.4): 1969.75
Polar Surface Area: 102 Å2
Polarizability: 49.5±0.5 10-24cm3
Surface Tension: 50.3±7.0 dyne/cm
Molar Volume: 341.3±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) =  3.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  641.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.48E-015  (Modified Grain method)
    Subcooled liquid VP: 6E-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):  0.9988
       log Kow used: 3.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  156.84 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.61E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.702E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.67  (KowWin est)
  Log Kaw used:  -17.182  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.852
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6755
   Biowin2 (Non-Linear Model)     :   0.2422
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5779  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7040  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2495
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5846
 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):  8E-010 Pa (6E-012 mm Hg)
  Log Koa (Koawin est  ): 20.852
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.75E+003 
       Octanol/air (Koa) model:  1.75E+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 = 244.1097 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.526 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    :  9098
      Log Koc:  3.959 

 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 = 2.124 (BCF = 133.1)
       log Kow used: 3.67 (estimated)

 Volatilization from Water:
    Henry LC:  1.61E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.77E+015  hours   (3.238E+014 days)
    Half-Life from Model Lake : 8.477E+016  hours   (3.532E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              17.51  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.29  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       8.28e-008       1.05         1000       
   Water     4.47            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.782           3.89e+004    0          
     Persistence Time: 7.8e+003 hr

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