ChemSpider 2D Image | 4-(2,3-Dihydro-1H-indol-1-ylsulfonyl)-2,1,3-benzothiadiazole | C14H11N3O2S2

4-(2,3-Dihydro-1H-indol-1-ylsulfonyl)-2,1,3-benzothiadiazole

  • Molecular FormulaC14H11N3O2S2
  • Average mass317.386 Da
  • Monoisotopic mass317.029266 Da
  • ChemSpider ID2101404

More details:

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

2,1,3-Benzothiadiazole, 4-[(2,3-dihydro-1H-indol-1-yl)sulfonyl]- [ACD/Index Name]
4-(2,3-Dihydro-1H-indol-1-ylsulfonyl)-2,1,3-benzothiadiazol [German] [ACD/IUPAC Name]
4-(2,3-Dihydro-1H-indol-1-ylsulfonyl)-2,1,3-benzothiadiazole [ACD/IUPAC Name]
4-(2,3-Dihydro-1H-indol-1-ylsulfonyl)-2,1,3-benzothiadiazole [French] [ACD/IUPAC Name]
4-(2,3-dihydroindol-1-ylsulfonyl)-2,1,3-benzothiadiazole
4-(2,3-Dihydro-indole-1-sulfonyl)-benzo[1,2,5]thiadiazole
4-(indolinylsulfonyl)benzo[c]1,2,5-thiadiazole
422537-62-0 [RN]
MFCD00662234

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

EU-0029168 [DBID]
Maybridge3_004091 [DBID]
MLS000095750 [DBID]
SMR000031298 [DBID]
ZINC00171177 [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: 495.4±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.3±3.0 kJ/mol
    Flash Point: 253.4±29.3 °C
    Index of Refraction: 1.731
    Molar Refractivity: 82.7±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.96
    ACD/LogD (pH 5.5): 2.41
    ACD/BCF (pH 5.5): 40.19
    ACD/KOC (pH 5.5): 489.58
    ACD/LogD (pH 7.4): 2.41
    ACD/BCF (pH 7.4): 40.19
    ACD/KOC (pH 7.4): 489.58
    Polar Surface Area: 100 Å2
    Polarizability: 32.8±0.5 10-24cm3
    Surface Tension: 77.2±3.0 dyne/cm
    Molar Volume: 206.9±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) =  2.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  482.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.62E-010  (Modified Grain method)
    Subcooled liquid VP: 7.6E-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):  28.22
       log Kow used: 2.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.7905 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.34E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.424E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.97  (KowWin est)
  Log Kaw used:  -6.467  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.437
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6511
   Biowin2 (Non-Linear Model)     :   0.2847
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4229  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3213  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2105
   Biowin6 (MITI Non-Linear Model):   0.0034
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0737
 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):  1.01E-005 Pa (7.6E-008 mm Hg)
  Log Koa (Koawin est  ): 9.437
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.296 
       Octanol/air (Koa) model:  0.000671 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.914 
       Mackay model           :  0.959 
       Octanol/air (Koa) model:  0.051 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.1968 E-12 cm3/molecule-sec
      Half-Life =     0.442 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.304 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.937 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1855
      Log Koc:  3.268 

 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 = 1.587 (BCF = 38.63)
       log Kow used: 2.97 (estimated)

 Volatilization from Water:
    Henry LC:  8.34E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.251E+005  hours   (5211 days)
    Half-Life from Model Lake : 1.365E+006  hours   (5.686E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               5.44  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.32  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       0.211           10.6         1000       
   Water     16.2            900          1000       
   Soil      83.2            1.8e+003     1000       
   Sediment  0.346           8.1e+003     0          
     Persistence Time: 1.3e+003 hr

    Click to predict properties on the Chemicalize site


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