Found 1 result

Search term: CQZWAESFRFKZQG (Found by InChIKey (skeleton match))

ChemSpider 2D Image | 2-Methoxy-5-methyl-N-(2-{[6-(3-methyl-1H-pyrazol-1-yl)-3-pyridazinyl]amino}ethyl)benzenesulfonamide | C18H22N6O3S

2-Methoxy-5-methyl-N-(2-{[6-(3-methyl-1H-pyrazol-1-yl)-3-pyridazinyl]amino}ethyl)benzenesulfonamide

  • Molecular FormulaC18H22N6O3S
  • Average mass402.471 Da
  • Monoisotopic mass402.147400 Da
  • ChemSpider ID17587711

More details:






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

2-Methoxy-5-methyl-N-(2-{[6-(3-methyl-1H-pyrazol-1-yl)-3-pyridazinyl]amino}ethyl)benzenesulfonamide [ACD/IUPAC Name]
2-Méthoxy-5-méthyl-N-(2-{[6-(3-méthyl-1H-pyrazol-1-yl)-3-pyridazinyl]amino}éthyl)benzènesulfonamide [French] [ACD/IUPAC Name]
2-Methoxy-5-methyl-N-(2-{[6-(3-methyl-1H-pyrazol-1-yl)-3-pyridazinyl]amino}ethyl)benzolsulfonamid [German] [ACD/IUPAC Name]
Benzenesulfonamide, 2-methoxy-5-methyl-N-[2-[[6-(3-methyl-1H-pyrazol-1-yl)-3-pyridazinyl]amino]ethyl]- [ACD/Index Name]
2-methoxy-5-methyl-N-(2-((6-(3-methyl-1H-pyrazol-1-yl)pyridazin-3-yl)amino)ethyl)benzenesulfonamide
2-methoxy-5-methyl-N-[2-[[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]benzenesulfonamide
957508-47-3 [RN]
AGN-PC-013ZKR
AQ-432/43399984
CQZWAESFRFKZQG-UHFFFAOYSA-N
More...

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.4±0.1 g/cm3
    Boiling Point: 681.1±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 99.9±3.0 kJ/mol
    Flash Point: 365.7±34.3 °C
    Index of Refraction: 1.650
    Molar Refractivity: 107.7±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 1.20
    ACD/LogD (pH 5.5): 1.87
    ACD/BCF (pH 5.5): 15.55
    ACD/KOC (pH 5.5): 247.40
    ACD/LogD (pH 7.4): 1.88
    ACD/BCF (pH 7.4): 15.71
    ACD/KOC (pH 7.4): 249.92
    Polar Surface Area: 119 Å2
    Polarizability: 42.7±0.5 10-24cm3
    Surface Tension: 52.8±7.0 dyne/cm
    Molar Volume: 295.2±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) =  1.93
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  602.83  (Adapted Stein & Brown method)
        Melting Pt (deg C):  260.63  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.65E-013  (Modified Grain method)
        Subcooled liquid VP: 6.22E-011 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):  66.84
           log Kow used: 1.93 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  4093.4 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   6.68E-021  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.307E-015 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.93  (KowWin est)
      Log Kaw used:  -18.564  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  20.494
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.5634
       Biowin2 (Non-Linear Model)     :   0.2295
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.9670  (months      )
       Biowin4 (Primary Survey Model) :   3.0987  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.2080
       Biowin6 (MITI Non-Linear Model):   0.0013
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.7029
     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):  8.29E-009 Pa (6.22E-011 mm Hg)
      Log Koa (Koawin est  ): 20.494
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  362 
           Octanol/air (Koa) model:  7.66E+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 = 125.6818 E-12 cm3/molecule-sec
          Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.021 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    :  1748
          Log Koc:  3.243 
    
     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 = 0.784 (BCF = 6.078)
           log Kow used: 1.93 (estimated)
    
     Volatilization from Water:
        Henry LC:  6.68E-021 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.758E+017  hours   (7.326E+015 days)
        Half-Life from Model Lake : 1.918E+018  hours   (7.992E+016 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.19  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     2.09  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       1.27e-009       2.04         1000       
       Water     24.7            1.44e+003    1000       
       Soil      75.2            2.88e+003    1000       
       Sediment  0.09            1.3e+004     0          
         Persistence Time: 1.83e+003 hr
    
    
    
    
                        

    Click to predict properties on the Chemicalize site






    Advertisement