ChemSpider 2D Image | 4-[(6-Chloro-2-pyrazinyl)amino]benzenesulfonamide | C10H9ClN4O2S

4-[(6-Chloro-2-pyrazinyl)amino]benzenesulfonamide

  • Molecular FormulaC10H9ClN4O2S
  • Average mass284.722 Da
  • Monoisotopic mass284.013458 Da
  • ChemSpider ID8169648

More details:

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

4-[(6-Chlor-2-pyrazinyl)amino]benzolsulfonamid [German] [ACD/IUPAC Name]
4-[(6-Chloro-2-pyrazinyl)amino]benzenesulfonamide [ACD/IUPAC Name]
4-[(6-Chloro-2-pyrazinyl)amino]benzènesulfonamide [French] [ACD/IUPAC Name]
4-[(6-chloropyrazin-2-yl)amino]benzenesulfonamide
Benzenesulfonamide, 4-[(6-chloro-2-pyrazinyl)amino]- [ACD/Index Name]
4-(6-chloropyrazin-2-ylamino)benzenesulfonamide
4-[(6-chloropyrazin-2-yl)amino]benzene-1-sulfonamide
4-[(6-chloropyrazin-2-yl)amino]benzenesulfonamide, 10
642459-21-0 [RN]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL487738/

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

Density: 1.6±0.1 g/cm3
Boiling Point: 482.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.7±3.0 kJ/mol
Flash Point: 245.6±31.5 °C
Index of Refraction: 1.666
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: 2.10
ACD/LogD (pH 5.5): 1.79
ACD/BCF (pH 5.5): 13.41
ACD/KOC (pH 5.5): 223.19
ACD/LogD (pH 7.4): 1.78
ACD/BCF (pH 7.4): 13.35
ACD/KOC (pH 7.4): 222.20
Polar Surface Area: 106 Å2
Polarizability: 26.9±0.5 10-24cm3
Surface Tension: 77.0±3.0 dyne/cm
Molar Volume: 182.8±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) =  1.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  434.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.68E-008  (Modified Grain method)
    Subcooled liquid VP: 1.16E-006 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):  1674
       log Kow used: 1.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7698.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.09E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.998E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.12  (KowWin est)
  Log Kaw used:  -10.068  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.188
      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):  0.000155 Pa (1.16E-006 mm Hg)
  Log Koa (Koawin est  ): 11.188
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0194 
       Octanol/air (Koa) model:  0.0378 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.412 
       Mackay model           :  0.608 
       Octanol/air (Koa) model:  0.752 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.4938 E-12 cm3/molecule-sec
      Half-Life =     0.246 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.951 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.51 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  297.6
      Log Koc:  2.474 

 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 = 0.160 (BCF = 1.445)
       log Kow used: 1.12 (estimated)

 Volatilization from Water:
    Henry LC:  2.09E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.727E+008  hours   (1.97E+007 days)
    Half-Life from Model Lake : 5.157E+009  hours   (2.149E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       4.18e-005       5.9          1000       
   Water     41.6            1.44e+003    1000       
   Soil      58.3            2.88e+003    1000       
   Sediment  0.0917          1.3e+004     0          
     Persistence Time: 1.32e+003 hr

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