ChemSpider 2D Image | 4-[(6-Methoxy-3-pyridazinyl)sulfamoyl]anilinium | C11H13N4O3S

4-[(6-Methoxy-3-pyridazinyl)sulfamoyl]anilinium

  • Molecular FormulaC11H13N4O3S
  • Average mass281.310 Da
  • Monoisotopic mass281.070282 Da
  • ChemSpider ID4920098

  • Charge - Charge

More details:

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

4-[(6-Methoxy-3-pyridazinyl)sulfamoyl]anilinium [ACD/IUPAC Name]
4-[(6-Methoxy-3-pyridazinyl)sulfamoyl]anilinium [German] [ACD/IUPAC Name]
4-[(6-Méthoxy-3-pyridazinyl)sulfamoyl]anilinium [French] [ACD/IUPAC Name]
Benzenaminium, 4-[[(6-methoxy-3-pyridazinyl)amino]sulfonyl]- [ACD/Index Name]
4-[(6-methoxypyridazin-3-yl)sulfamoyl]anilinium

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

Density:
Boiling Point: 564.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.9±3.0 kJ/mol
Flash Point: 295.4±32.9 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.32
ACD/LogD (pH 5.5): 0.43
ACD/BCF (pH 5.5): 1.22
ACD/KOC (pH 5.5): 39.10
ACD/LogD (pH 7.4): -0.29
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 7.38
Polar Surface Area: 117 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.20
    Log Kow (Exper. database match) =  0.32
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  489.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.12E-009  (Modified Grain method)
    MP  (exp database):  182.5 deg C
    Subcooled liquid VP: 4.92E-008 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):  8506
       log Kow used: 0.32 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  147 mg/L (37 deg C)
        Exper. Ref:  MERCK INDEX (1996); pH 6.5

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7544.8 mg/L
    Wat Sol (Exper. database match) =  147.00
       Exper. Ref:  MERCK INDEX (1996); pH 6.5

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.37E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.856E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.32  (exp database)
  Log Kaw used:  -12.014  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.334
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5123
   Biowin2 (Non-Linear Model)     :   0.3474
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3867  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4121  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0345
   Biowin6 (MITI Non-Linear Model):   0.0088
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0841
 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):  6.56E-006 Pa (4.92E-008 mm Hg)
  Log Koa (Koawin est  ): 12.334
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.457 
       Octanol/air (Koa) model:  0.53 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.943 
       Mackay model           :  0.973 
       Octanol/air (Koa) model:  0.977 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.1966 E-12 cm3/molecule-sec
      Half-Life =     0.379 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.552 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.958 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  134.5
      Log Koc:  2.129 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.32 (expkow database)

 Volatilization from Water:
    Henry LC:  2.37E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.136E+010  hours   (1.723E+009 days)
    Half-Life from Model Lake : 4.512E+011  hours   (1.88E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       4.39e-006       9.1          1000       
   Water     45.1            900          1000       
   Soil      54.8            1.8e+003     1000       
   Sediment  0.0883          8.1e+003     0          
     Persistence Time: 991 hr

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