ChemSpider 2D Image | 4-Chloro-N-(5-hydroxy-2-methyl-2,3-dihydro-1H-indol-1-yl)-3-sulfamoylbenzamide | C16H16ClN3O4S

4-Chloro-N-(5-hydroxy-2-methyl-2,3-dihydro-1H-indol-1-yl)-3-sulfamoylbenzamide

  • Molecular FormulaC16H16ClN3O4S
  • Average mass381.834 Da
  • Monoisotopic mass381.054993 Da
  • ChemSpider ID170471

More details:

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

4-Chlor-N-(5-hydroxy-2-methyl-2,3-dihydro-1H-indol-1-yl)-3-sulfamoylbenzamid [German] [ACD/IUPAC Name]
4-Chloro-N-(5-hydroxy-2-methyl-2,3-dihydro-1H-indol-1-yl)-3-sulfamoylbenzamide [ACD/IUPAC Name]
4-Chloro-N-(5-hydroxy-2-méthyl-2,3-dihydro-1H-indol-1-yl)-3-sulfamoylbenzamide [French] [ACD/IUPAC Name]
Benzamide, 3-(aminosulfonyl)-4-chloro-N-(2,3-dihydro-5-hydroxy-2-methyl-1H-indol-1-yl)- [ACD/Index Name]
126750-70-7 [RN]
4-chloro-N-(5-hydroxy-2-methyl-2,3-dihydroindol-1-yl)-3-sulfamoylbenzamide
4-Chloro-N-(5-hydroxy-2-methylindolin-1-yl)-3-sulfamoylbenzamide
5-Hydroxy Indapamide
5-Hydroxyindapamide
Benzamide,3-(aminosulfonyl)-4-chloro-N-(2,3-dihydro-5-hydroxy-2-methyl-1H-indol-1-yl)-

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

    Density: 1.6±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.721
    Molar Refractivity: 94.4±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 4
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.36
    ACD/LogD (pH 5.5): 1.63
    ACD/BCF (pH 5.5): 10.19
    ACD/KOC (pH 5.5): 183.28
    ACD/LogD (pH 7.4): 1.62
    ACD/BCF (pH 7.4): 10.03
    ACD/KOC (pH 7.4): 180.41
    Polar Surface Area: 121 Å2
    Polarizability: 37.4±0.5 10-24cm3
    Surface Tension: 84.6±5.0 dyne/cm
    Molar Volume: 238.8±5.0 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) =  1.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  595.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.3E-014  (Modified Grain method)
    Subcooled liquid VP: 7.85E-012 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):  9.746
       log Kow used: 1.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  589.97 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Hydrazines
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.08E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.186E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.82  (KowWin est)
  Log Kaw used:  -16.778  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.598
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5538
   Biowin2 (Non-Linear Model)     :   0.0501
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1303  (months      )
   Biowin4 (Primary Survey Model) :   3.1027  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7199
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2200
 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):  1.05E-009 Pa (7.85E-012 mm Hg)
  Log Koa (Koawin est  ): 18.598
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.87E+003 
       Octanol/air (Koa) model:  9.73E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.3337 E-12 cm3/molecule-sec
      Half-Life =     0.166 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.995 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6668
      Log Koc:  3.824 

 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 = 0.705 (BCF = 5.07)
       log Kow used: 1.82 (estimated)

 Volatilization from Water:
    Henry LC:  4.08E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.804E+015  hours   (1.168E+014 days)
    Half-Life from Model Lake : 3.059E+016  hours   (1.275E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.11  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  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       6.37e-007       3.99         1000       
   Water     27.2            1.44e+003    1000       
   Soil      72.7            2.88e+003    1000       
   Sediment  0.0887          1.3e+004     0          
     Persistence Time: 1.73e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement