ChemSpider 2D Image | 6-Hydroxy-1,3-benzothiazol-2(3H)-one | C7H5NO2S

6-Hydroxy-1,3-benzothiazol-2(3H)-one

  • Molecular FormulaC7H5NO2S
  • Average mass167.185 Da
  • Monoisotopic mass167.004105 Da
  • ChemSpider ID9666804

More details:

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

2(3H)-Benzothiazolone, 6-hydroxy- [ACD/Index Name]
6-Hydroxy-1,3-benzothiazol-2(3H)-on [German] [ACD/IUPAC Name]
6-Hydroxy-1,3-benzothiazol-2(3H)-one [ACD/IUPAC Name]
6-Hydroxy-1,3-benzothiazol-2(3H)-one [French] [ACD/IUPAC Name]
6-hydroxy-2,3-dihydro-1,3-benzothiazol-2-one
80567-65-3 [RN]
1,3-benzothiazole-2,6-diol
2(3H)-Benzothiazolone, 6-hydroxy- (9CI)
2(3H)-Benzothiazolone,6-hydroxy-
2,6-Dihydroxybenzothiazole
More...

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.713
Molar Refractivity: 42.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.02
ACD/LogD (pH 5.5): 0.95
ACD/BCF (pH 5.5): 3.12
ACD/KOC (pH 5.5): 78.50
ACD/LogD (pH 7.4): 0.94
ACD/BCF (pH 7.4): 3.04
ACD/KOC (pH 7.4): 76.69
Polar Surface Area: 75 Å2
Polarizability: 16.9±0.5 10-24cm3
Surface Tension: 68.5±3.0 dyne/cm
Molar Volume: 109.0±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) =  1.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  374.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.96E-007  (Modified Grain method)
    Subcooled liquid VP: 8.19E-006 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):  3177
       log Kow used: 1.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  733.72 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.03E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.742E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.52  (KowWin est)
  Log Kaw used:  -8.783  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.303
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8633
   Biowin2 (Non-Linear Model)     :   0.9278
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8394  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8399  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2602
   Biowin6 (MITI Non-Linear Model):   0.2625
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6305
 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):  0.00109 Pa (8.19E-006 mm Hg)
  Log Koa (Koawin est  ): 10.303
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00275 
       Octanol/air (Koa) model:  0.00493 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0903 
       Mackay model           :  0.18 
       Octanol/air (Koa) model:  0.283 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.5116 E-12 cm3/molecule-sec
      Half-Life =     0.310 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.719 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.135 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.472 (BCF = 2.966)
       log Kow used: 1.52 (estimated)

 Volatilization from Water:
    Henry LC:  4.03E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.878E+007  hours   (7.827E+005 days)
    Half-Life from Model Lake : 2.049E+008  hours   (8.538E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  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       0.000941        7.44         1000       
   Water     28.9            360          1000       
   Soil      71.1            720          1000       
   Sediment  0.0693          3.24e+003    0          
     Persistence Time: 654 hr

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