ChemSpider 2D Image | 5-Chloro-N-(1H-indazol-6-yl)-2-methoxybenzenesulfonamide | C14H12ClN3O3S

5-Chloro-N-(1H-indazol-6-yl)-2-methoxybenzenesulfonamide

  • Molecular FormulaC14H12ClN3O3S
  • Average mass337.781 Da
  • Monoisotopic mass337.028778 Da
  • ChemSpider ID1240966

More details:

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

5-Chlor-N-(1H-indazol-6-yl)-2-methoxybenzolsulfonamid [German] [ACD/IUPAC Name]
5-Chloro-N-(1H-indazol-6-yl)-2-methoxybenzenesulfonamide [ACD/IUPAC Name]
5-Chloro-N-(1H-indazol-6-yl)-2-méthoxybenzènesulfonamide [French] [ACD/IUPAC Name]
Benzenesulfonamide, 5-chloro-N-1H-indazol-6-yl-2-methoxy- [ACD/Index Name]
1H-indazol-6-yl[(5-chloro-2-methoxyphenyl)sulfonyl]amine
5-CHLORO-N-(1H-INDAZOL-6-YL)-2-METHOXYBENZENE-1-SULFONAMIDE
5-Chloro-N-(1H-indazol-6-yl)-2-methoxy-benzenesulfonamide
5-chloro-N-1H-indazol-6-yl-2-methoxybenzenesulfonamide

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

A3636/0154302 [DBID]
ZINC01427083 [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: 582.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.1±3.0 kJ/mol
Flash Point: 306.0±32.9 °C
Index of Refraction: 1.693
Molar Refractivity: 84.4±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.15
ACD/LogD (pH 5.5): 3.13
ACD/BCF (pH 5.5): 141.16
ACD/KOC (pH 5.5): 1202.39
ACD/LogD (pH 7.4): 3.05
ACD/BCF (pH 7.4): 116.80
ACD/KOC (pH 7.4): 994.88
Polar Surface Area: 92 Å2
Polarizability: 33.5±0.5 10-24cm3
Surface Tension: 72.7±3.0 dyne/cm
Molar Volume: 220.2±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) =  2.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  525.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.43E-011  (Modified Grain method)
    Subcooled liquid VP: 6.1E-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):  44.25
       log Kow used: 2.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.0527 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.83E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.449E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.60  (KowWin est)
  Log Kaw used:  -10.554  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.154
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5362
   Biowin2 (Non-Linear Model)     :   0.1744
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1880  (months      )
   Biowin4 (Primary Survey Model) :   3.2722  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0334
   Biowin6 (MITI Non-Linear Model):   0.0052
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1358
 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):  8.13E-007 Pa (6.1E-009 mm Hg)
  Log Koa (Koawin est  ): 13.154
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.69 
       Octanol/air (Koa) model:  3.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.1719 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.635 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    :  4946
      Log Koc:  3.694 

 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 = 1.301 (BCF = 20.01)
       log Kow used: 2.60 (estimated)

 Volatilization from Water:
    Henry LC:  6.83E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.575E+009  hours   (6.564E+007 days)
    Half-Life from Model Lake : 1.719E+010  hours   (7.161E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.41  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.31  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       0.000808        1.27         1000       
   Water     13.7            1.44e+003    1000       
   Soil      86.2            2.88e+003    1000       
   Sediment  0.142           1.3e+004     0          
     Persistence Time: 2.41e+003 hr

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