ChemSpider 2D Image | N-(2-{[6-(3,5-Dimethyl-1H-pyrazol-1-yl)-3-pyridazinyl]amino}ethyl)-4-methoxybenzenesulfonamide | C18H22N6O3S

N-(2-{[6-(3,5-Dimethyl-1H-pyrazol-1-yl)-3-pyridazinyl]amino}ethyl)-4-methoxybenzenesulfonamide

  • Molecular FormulaC18H22N6O3S
  • Average mass402.471 Da
  • Monoisotopic mass402.147400 Da
  • ChemSpider ID17587761

More details:






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

Benzenesulfonamide, N-[2-[[6-(3,5-dimethyl-1H-pyrazol-1-yl)-3-pyridazinyl]amino]ethyl]-4-methoxy- [ACD/Index Name]
N-(2-{[6-(3,5-Dimethyl-1H-pyrazol-1-yl)-3-pyridazinyl]amino}ethyl)-4-methoxybenzenesulfonamide [ACD/IUPAC Name]
N-(2-{[6-(3,5-Diméthyl-1H-pyrazol-1-yl)-3-pyridazinyl]amino}éthyl)-4-méthoxybenzènesulfonamide [French] [ACD/IUPAC Name]
N-(2-{[6-(3,5-Dimethyl-1H-pyrazol-1-yl)-3-pyridazinyl]amino}ethyl)-4-methoxybenzolsulfonamid [German] [ACD/IUPAC Name]
957508-60-0 [RN]
AGN-PC-013ZM5
AQ-432/43400108
BIGRDDVOZWZDPL-UHFFFAOYSA-N
MCULE-8508045528
MolPort-002-848-390
More...

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

Density: 1.4±0.1 g/cm3
Boiling Point: 664.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.7±3.0 kJ/mol
Flash Point: 355.5±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: 1.80
ACD/LogD (pH 5.5): 2.20
ACD/BCF (pH 5.5): 27.68
ACD/KOC (pH 5.5): 373.66
ACD/LogD (pH 7.4): 2.21
ACD/BCF (pH 7.4): 27.99
ACD/KOC (pH 7.4): 377.84
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 = 222.4697 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.577 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       1.15         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




                    

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