ChemSpider 2D Image | DA9510332 | C13H12N4O2S

DA9510332

  • Molecular FormulaC13H12N4O2S
  • Average mass288.325 Da
  • Monoisotopic mass288.068085 Da
  • ChemSpider ID75519

More details:

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

13744-68-8 [RN]
237-314-4 [EINECS]
4-Amino-N-(1H-indazol-6-yl)benzenesulfonamide [ACD/IUPAC Name]
4-Amino-N-(1H-indazol-6-yl)benzènesulfonamide [French] [ACD/IUPAC Name]
4-Amino-N-(1H-indazol-6-yl)benzolsulfonamid [German] [ACD/IUPAC Name]
4-amino-N-1H-indazol-6-ylbenzenesulfonamide
6-Sulfanilamidoindazole
Benzenesulfonamide, 4-amino-N-1H-indazol-6-yl- [ACD/Index Name]
DA9510332
MFCD00005694
More...

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

155306_ALDRICH [DBID]
NSC 140721 [DBID]
NSC140721 [DBID]
ZINC00119589 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 581.1±56.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.9±3.0 kJ/mol
Flash Point: 305.2±31.8 °C
Index of Refraction: 1.761
Molar Refractivity: 76.8±0.4 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.16
ACD/LogD (pH 5.5): 1.27
ACD/BCF (pH 5.5): 5.40
ACD/KOC (pH 5.5): 116.35
ACD/LogD (pH 7.4): 1.25
ACD/BCF (pH 7.4): 5.25
ACD/KOC (pH 7.4): 113.07
Polar Surface Area: 109 Å2
Polarizability: 30.5±0.5 10-24cm3
Surface Tension: 90.4±3.0 dyne/cm
Molar Volume: 186.5±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) =  0.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  525.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.36E-011  (Modified Grain method)
    Subcooled liquid VP: 6.02E-009 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):  2187
       log Kow used: 0.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  84.915 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.51E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.563E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.96  (KowWin est)
  Log Kaw used:  -12.647  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.607
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3765
   Biowin2 (Non-Linear Model)     :   0.0478
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4271  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3234  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2376
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2052
 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):  8.03E-007 Pa (6.02E-009 mm Hg)
  Log Koa (Koawin est  ): 13.607
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.74 
       Octanol/air (Koa) model:  9.93 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 223.0144 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.576 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1138
      Log Koc:  3.056 

 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: 0.96 (estimated)

 Volatilization from Water:
    Henry LC:  5.51E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.804E+011  hours   (7.518E+009 days)
    Half-Life from Model Lake : 1.968E+012  hours   (8.201E+010 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       1.57e-005       1.15         1000       
   Water     41.1            900          1000       
   Soil      58.8            1.8e+003     1000       
   Sediment  0.086           8.1e+003     0          
     Persistence Time: 1.05e+003 hr

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