ChemSpider 2D Image | sulfachlorpyridazine | C10H9ClN4O2S

sulfachlorpyridazine

  • Molecular FormulaC10H9ClN4O2S
  • Average mass284.722 Da
  • Monoisotopic mass284.013458 Da
  • ChemSpider ID6382

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

201-269-9 [EINECS]
23282-55-5 [RN]
3-(p-Aminophenylsulfonamido)-6-chloropyridazine
3-Chloro-6-sulfanilamidopyridazine
3-Sulfanilamido-6-chloropyridazine
4-Amino-N-(6-chlor-3-pyridazinyl)benzolsulfonamid [German] [ACD/IUPAC Name]
4-Amino-N-(6-chloro-3-pyridazinyl)benzenesulfonamide [ACD/IUPAC Name]
4-Amino-N-(6-chloro-3-pyridazinyl)benzènesulfonamide [French] [ACD/IUPAC Name]
4-amino-N-(6-chloropyridazin-3-yl)benzenesulfonamide
4-Amino-N-(6-chloropyridazin-3-yl)-benzenesulfonamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Ciba 10370 [DBID]
MFCD00057371 [DBID]
46778_RIEDEL [DBID]
AIDS008051 [DBID]
AIDS-008051 [DBID]
Ba 10370 [DBID]
KBio2_000587 [DBID]
KBio2_003155 [DBID]
KBio2_005723 [DBID]
KBio3_002162 [DBID]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.6±0.1 g/cm3
    Boiling Point: 559.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.2±3.0 kJ/mol
    Flash Point: 292.3±32.9 °C
    Index of Refraction: 1.683
    Molar Refractivity: 68.0±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.02
    ACD/LogD (pH 5.5): 0.54
    ACD/BCF (pH 5.5): 1.26
    ACD/KOC (pH 5.5): 33.34
    ACD/LogD (pH 7.4): -0.82
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.47
    Polar Surface Area: 106 Å2
    Polarizability: 26.9±0.5 10-24cm3
    Surface Tension: 83.4±3.0 dyne/cm
    Molar Volume: 179.2±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) =  0.31
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  485.02  (Adapted Stein & Brown method)
        Melting Pt (deg C):  205.60  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.33E-009  (Modified Grain method)
        MP  (exp database):  187 deg C
        Subcooled liquid VP: 6.55E-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):  8235
           log Kow used: 0.31 (estimated)
           no-melting pt equation used
         Water Sol (Exper. database match) =  7000 mg/L (37 deg C)
            Exper. Ref:  BEILSTEIN
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  945.94 mg/L
        Wat Sol (Exper. database match) =  7000.00
           Exper. Ref:  BEILSTEIN
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aromatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.05E-012  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  6.051E-014 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.31  (KowWin est)
      Log Kaw used:  -10.077  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  10.387
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.1958
       Biowin2 (Non-Linear Model)     :   0.0070
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.2284  (months      )
       Biowin4 (Primary Survey Model) :   3.1632  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.2371
       Biowin6 (MITI Non-Linear Model):   0.0016
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.4166
     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):  8.73E-006 Pa (6.55E-008 mm Hg)
      Log Koa (Koawin est  ): 10.387
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.344 
           Octanol/air (Koa) model:  0.00598 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.925 
           Mackay model           :  0.965 
           Octanol/air (Koa) model:  0.324 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  24.4836 E-12 cm3/molecule-sec
          Half-Life =     0.437 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     5.242 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.945 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  306
          Log Koc:  2.486 
    
     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: 0.31 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.05E-012 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 4.819E+008  hours   (2.008E+007 days)
        Half-Life from Model Lake : 5.257E+009  hours   (2.191E+008 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.85  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       0.000282        10.5         1000       
       Water     48              1.44e+003    1000       
       Soil      51.9            2.88e+003    1000       
       Sediment  0.0953          1.3e+004     0          
         Persistence Time: 1.2e+003 hr
    
    
    
    
                        

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