ChemSpider 2D Image | 4-[(7-oxo-7h-thiazolo[5,4-e]indol-8-ylmethyl)-amino]-n-pyridin-2-yl-benzenesulfonamide | C21H15N5O3S2

4-[(7-oxo-7h-thiazolo[5,4-e]indol-8-ylmethyl)-amino]-n-pyridin-2-yl-benzenesulfonamide

  • Molecular FormulaC21H15N5O3S2
  • Average mass449.505 Da
  • Monoisotopic mass449.061615 Da
  • ChemSpider ID1649

More details:

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

4-[(7-oxo-7h-thiazolo[5,4-e]indol-8-ylmethyl)-amino]-n-pyridin-2-yl-benzenesulfonamide
4-{[(7-Oxo-7H-[1,3]thiazolo[5,4-e]indol-8-yl)methyl]amino}-N-(2-pyridinyl)benzenesulfonamide [ACD/IUPAC Name]
4-{[(7-Oxo-7H-[1,3]thiazolo[5,4-e]indol-8-yl)méthyl]amino}-N-(2-pyridinyl)benzènesulfonamide [French] [ACD/IUPAC Name]
4-{[(7-Oxo-7H-[1,3]thiazolo[5,4-e]indol-8-yl)methyl]amino}-N-(2-pyridinyl)benzolsulfonamid [German] [ACD/IUPAC Name]
Benzenesulfonamide, 4-[[(7-oxo-7H-thiazolo[5,4-e]indol-8-yl)methyl]amino]-N-2-pyridinyl- [ACD/Index Name]
4-[({7-oxo-[1,3]thiazolo[5,4-e]indol-8-yl}methyl)amino]-N-(pyridin-2-yl)benzenesulfonamide
4-[({7-oxo-7H-[1,3]thiazolo[5,4-e]indol-8-yl}methyl)amino]-N-(pyridin-2-yl)benzene-1-sulfonamide

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

Density: 1.6±0.1 g/cm3
Boiling Point: 758.9±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 110.6±3.0 kJ/mol
Flash Point: 412.8±35.7 °C
Index of Refraction: 1.792
Molar Refractivity: 120.3±0.5 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.97
ACD/LogD (pH 5.5): 2.30
ACD/BCF (pH 5.5): 32.86
ACD/KOC (pH 5.5): 423.70
ACD/LogD (pH 7.4): 2.25
ACD/BCF (pH 7.4): 29.21
ACD/KOC (pH 7.4): 376.61
Polar Surface Area: 150 Å2
Polarizability: 47.7±0.5 10-24cm3
Surface Tension: 72.2±7.0 dyne/cm
Molar Volume: 283.4±7.0 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) =  2.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  663.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  288.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.86E-015  (Modified Grain method)
    Subcooled liquid VP: 1.58E-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):  7.792
       log Kow used: 2.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.94188 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.41E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.412E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.68  (KowWin est)
  Log Kaw used:  -20.464  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.144
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1452
   Biowin2 (Non-Linear Model)     :   0.0010
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8567  (months      )
   Biowin4 (Primary Survey Model) :   3.0721  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6806
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2194
 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):  2.11E-010 Pa (1.58E-012 mm Hg)
  Log Koa (Koawin est  ): 23.144
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.42E+004 
       Octanol/air (Koa) model:  3.42E+010 
   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 = 122.0384 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.052 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    15.750000 E-17 cm3/molecule-sec
      Half-Life =     0.073 Days (at 7E11 mol/cm3)
      Half-Life =      1.746 Hrs
   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    :  6.356E+006
      Log Koc:  6.803 

 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 = 1.360 (BCF = 22.91)
       log Kow used: 2.68 (estimated)

 Volatilization from Water:
    Henry LC:  8.41E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.476E+019  hours   (6.15E+017 days)
    Half-Life from Model Lake :  1.61E+020  hours   (6.709E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               3.73  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.62  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       5.44e-010       0.954        1000       
   Water     12.8            1.44e+003    1000       
   Soil      87              2.88e+003    1000       
   Sediment  0.157           1.3e+004     0          
     Persistence Time: 2.5e+003 hr

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