ChemSpider 2D Image | sulfachlorpyridazine | C10H9ClN4O2S

sulfachlorpyridazine

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

More details:

Featured data source
The Merck Index Online

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
More...

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

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MFCD00057371 [DBID]
46778_RIEDEL [DBID]
AIDS008051 [DBID]
AIDS-008051 [DBID]
Ba 10370 [DBID]
KBio2_000587 [DBID]
KBio2_003155 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

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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