ChemSpider 2D Image | 2-{[2-(3,4-Dihydroxyphenyl)-2-oxoethyl]sulfanyl}-5-hydroxy[1,3]thiazolo[4,5-b]pyridin-7(4H)-one | C14H10N2O5S2

2-{[2-(3,4-Dihydroxyphenyl)-2-oxoethyl]sulfanyl}-5-hydroxy[1,3]thiazolo[4,5-b]pyridin-7(4H)-one

  • Molecular FormulaC14H10N2O5S2
  • Average mass350.370 Da
  • Monoisotopic mass350.003113 Da
  • ChemSpider ID5002327

More details:

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

2-{[2-(3,4-Dihydroxyphenyl)-2-oxoethyl]sulfanyl}-5-hydroxy[1,3]thiazolo[4,5-b]pyridin-7(4H)-on [German] [ACD/IUPAC Name]
2-{[2-(3,4-Dihydroxyphenyl)-2-oxoethyl]sulfanyl}-5-hydroxy[1,3]thiazolo[4,5-b]pyridin-7(4H)-one [ACD/IUPAC Name]
2-{[2-(3,4-Dihydroxyphényl)-2-oxoéthyl]sulfanyl}-5-hydroxy[1,3]thiazolo[4,5-b]pyridin-7(4H)-one [French] [ACD/IUPAC Name]
Thiazolo[4,5-b]pyridin-7(4H)-one, 2-[[2-(3,4-dihydroxyphenyl)-2-oxoethyl]thio]-5-hydroxy- [ACD/Index Name]

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

ASN 15386141 [DBID]
ZINC04945732 [DBID]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 700.6±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 107.7±3.0 kJ/mol
Flash Point: 377.5±35.7 °C
Index of Refraction: 1.814
Molar Refractivity: 84.7±0.4 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.00
ACD/LogD (pH 5.5): 1.28
ACD/BCF (pH 5.5): 3.38
ACD/KOC (pH 5.5): 46.81
ACD/LogD (pH 7.4): -0.76
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 173 Å2
Polarizability: 33.6±0.5 10-24cm3
Surface Tension: 120.0±5.0 dyne/cm
Molar Volume: 195.6±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) =  0.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  587.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  253.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.19E-015  (Modified Grain method)
    Subcooled liquid VP: 3.67E-013 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):  1.191e+004
       log Kow used: 0.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.27e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols
       Vinyl/Allyl Ketones
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.82E-028  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.606E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.34  (KowWin est)
  Log Kaw used:  -25.705  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.045
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7510
   Biowin2 (Non-Linear Model)     :   0.1365
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5177  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3983  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1174
   Biowin6 (MITI Non-Linear Model):   0.0128
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2651
 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):  4.89E-011 Pa (3.67E-013 mm Hg)
  Log Koa (Koawin est  ): 26.045
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.13E+004 
       Octanol/air (Koa) model:  2.72E+013 
   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 =  46.4480 E-12 cm3/molecule-sec
      Half-Life =     0.230 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.763 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   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    :  33.28
      Log Koc:  1.522 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.34 (estimated)

 Volatilization from Water:
    Henry LC:  4.82E-028 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.274E+024  hours   (9.474E+022 days)
    Half-Life from Model Lake :  2.48E+025  hours   (1.033E+024 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       2.76e-014       5.34         1000       
   Water     45              900          1000       
   Soil      54.9            1.8e+003     1000       
   Sediment  0.0882          8.1e+003     0          
     Persistence Time: 992 hr

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