ChemSpider 2D Image | GW8510 | C21H15N5O3S2

GW8510

  • Molecular FormulaC21H15N5O3S2
  • Average mass449.505 Da
  • Monoisotopic mass449.061615 Da
  • ChemSpider ID5021586
  • Double-bond stereo - Double-bond stereo


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

222036-17-1 [RN]
4-[(7-oxo-6H-pyrrolo[2,3-g][1,3]benzothiazol-8-ylidene)methylamino]-N-(2-pyridinyl)benzenesulfonamide
4-{[(7-Oxo-6,7-dihydro-8H-[1,3]thiazolo[5,4-e]indol-8-ylidene)methyl]amino}-N-(2-pyridyl)benzenesulfonamide
4-{[(Z)-(7-Oxo-6,7-dihydro-8H-[1,3]thiazolo[5,4-e]indol-8-yliden)methyl]amino}-N-(2-pyridinyl)benzolsulfonamid [German] [ACD/IUPAC Name]
4-{[(Z)-(7-Oxo-6,7-dihydro-8H-[1,3]thiazolo[5,4-e]indol-8-ylidene)methyl]amino}-N-(2-pyridinyl)benzenesulfonamide [ACD/IUPAC Name]
4-{[(Z)-(7-Oxo-6,7-dihydro-8H-[1,3]thiazolo[5,4-e]indol-8-ylidène)méthyl]amino}-N-(2-pyridinyl)benzènesulfonamide [French] [ACD/IUPAC Name]
Benzenesulfonamide, 4-[[(Z)-(6,7-dihydro-7-oxo-8H-thiazolo[5,4-e]indol-8-ylidene)methyl]amino]-N-2-pyridinyl- [ACD/Index Name]
GW8510
MFCD03452930
107
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

G7791_SIGMA [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.813
Molar Refractivity: 118.9±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.65
ACD/LogD (pH 5.5): 2.06
ACD/BCF (pH 5.5): 21.63
ACD/KOC (pH 5.5): 313.71
ACD/LogD (pH 7.4): 2.02
ACD/BCF (pH 7.4): 19.54
ACD/KOC (pH 7.4): 283.41
Polar Surface Area: 150 Å2
Polarizability: 47.1±0.5 10-24cm3
Surface Tension: 101.8±3.0 dyne/cm
Molar Volume: 274.8±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) =  1.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  713.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  312.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.22E-017  (Modified Grain method)
    Subcooled liquid VP: 7.13E-014 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):  44.15
       log Kow used: 1.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5391 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.08E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.653E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.79  (KowWin est)
  Log Kaw used:  -22.900  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.690
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3554
   Biowin2 (Non-Linear Model)     :   0.0144
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8025  (months      )
   Biowin4 (Primary Survey Model) :   3.2775  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5931
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4918
 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):  9.51E-012 Pa (7.13E-014 mm Hg)
  Log Koa (Koawin est  ): 24.690
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.16E+005 
       Octanol/air (Koa) model:  1.2E+012 
   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 =  74.8640 E-12 cm3/molecule-sec
      Half-Life =     0.143 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.714 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 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    :  9.817E+005
      Log Koc:  5.992 

 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 = 0.681 (BCF = 4.795)
       log Kow used: 1.79 (estimated)

 Volatilization from Water:
    Henry LC:  3.08E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.03E+021  hours   (1.679E+020 days)
    Half-Life from Model Lake : 4.397E+022  hours   (1.832E+021 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.00  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       7.55e-011       2.72         1000       
   Water     27.9            1.44e+003    1000       
   Soil      72              2.88e+003    1000       
   Sediment  0.0885          1.3e+004     0          
     Persistence Time: 1.7e+003 hr




                    

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