ChemSpider 2D Image | Acetylsulfamethoxypyridazine | C13H14N4O4S

Acetylsulfamethoxypyridazine

  • Molecular FormulaC13H14N4O4S
  • Average mass322.340 Da
  • Monoisotopic mass322.073578 Da
  • ChemSpider ID60526

More details:

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

127-75-3 [RN]
204-863-6 [EINECS]
Acetamide, N-[4-[[(6-methoxy-3-pyridazinyl)amino]sulfonyl]phenyl]- [ACD/Index Name]
Acetylsulfamethoxypyridazine
N-{4-[(6-Methoxy-3-pyridazinyl)sulfamoyl]phenyl}acetamid [German] [ACD/IUPAC Name]
N-{4-[(6-Methoxy-3-pyridazinyl)sulfamoyl]phenyl}acetamide [ACD/IUPAC Name]
N-{4-[(6-Méthoxy-3-pyridazinyl)sulfamoyl]phényl}acétamide [French] [ACD/IUPAC Name]
N-{4-[(6-Methoxypyridazin-3-yl)sulfamoyl]phenyl}acetamide
4'-(6-methoxypyridazin-3-ylsulphamoyl)acetanilide
N-(4-{[(6-methoxy-3-pyridazinyl)amino]sulfonyl}phenyl)acetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CBDivE_012630 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.629
Molar Refractivity: 78.9±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.91
ACD/LogD (pH 5.5): 0.63
ACD/BCF (pH 5.5): 1.71
ACD/KOC (pH 5.5): 49.53
ACD/LogD (pH 7.4): -0.21
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 7.24
Polar Surface Area: 119 Å2
Polarizability: 31.3±0.5 10-24cm3
Surface Tension: 72.0±3.0 dyne/cm
Molar Volume: 222.1±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) =  0.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  566.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.28E-012  (Modified Grain method)
    Subcooled liquid VP: 5.36E-010 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):  1481
       log Kow used: 0.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2368.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.67E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.530E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.92  (KowWin est)
  Log Kaw used:  -14.504  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.424
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9361
   Biowin2 (Non-Linear Model)     :   0.9668
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3745  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6652  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1252
   Biowin6 (MITI Non-Linear Model):   0.0216
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2855
 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):  7.15E-008 Pa (5.36E-010 mm Hg)
  Log Koa (Koawin est  ): 15.424
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  42 
       Octanol/air (Koa) model:  652 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.9388 E-12 cm3/molecule-sec
      Half-Life =     1.347 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.168 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    :  114.4
      Log Koc:  2.059 

 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: 0.92 (estimated)

 Volatilization from Water:
    Henry LC:  7.67E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.37E+013  hours   (5.71E+011 days)
    Half-Life from Model Lake : 1.495E+014  hours   (6.229E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       2.72e-006       32.3         1000       
   Water     41.5            900          1000       
   Soil      58.4            1.8e+003     1000       
   Sediment  0.0862          8.1e+003     0          
     Persistence Time: 1.04e+003 hr

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