ChemSpider 2D Image | MFCD00022552 | C9H7NO2S2

MFCD00022552

  • Molecular FormulaC9H7NO2S2
  • Average mass225.287 Da
  • Monoisotopic mass224.991821 Da
  • ChemSpider ID183533

More details:

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

23517-76-2 [RN]
3-(3-Hydroxyphenyl)-2-thioxo-1,3-thiazolidin-4-on [German] [ACD/IUPAC Name]
3-(3-Hydroxyphenyl)-2-thioxo-1,3-thiazolidin-4-one [ACD/IUPAC Name]
3-(3-Hydroxyphényl)-2-thioxo-1,3-thiazolidin-4-one [French] [ACD/IUPAC Name]
3-(3-HYDROXYPHENYL)RHODANINE
4-Thiazolidinone, 3-(3-hydroxyphenyl)-2-thioxo- [ACD/Index Name]
MFCD00022552
26863-95-6 [RN]
3-(3-hydroxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
3-(3-Hydroxyphenyl)-2-thioxothiazolidin-4-one
More...

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

IFLab1_000616 [DBID]
ZINC00966854 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 410.7±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.9±3.0 kJ/mol
    Flash Point: 202.2±29.3 °C
    Index of Refraction: 1.783
    Molar Refractivity: 59.3±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.84
    ACD/LogD (pH 5.5): 1.05
    ACD/BCF (pH 5.5): 3.70
    ACD/KOC (pH 5.5): 88.72
    ACD/LogD (pH 7.4): 1.04
    ACD/BCF (pH 7.4): 3.65
    ACD/KOC (pH 7.4): 87.71
    Polar Surface Area: 98 Å2
    Polarizability: 23.5±0.5 10-24cm3
    Surface Tension: 95.5±5.0 dyne/cm
    Molar Volume: 140.8±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) =  0.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  440.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.18E-009  (Modified Grain method)
    Subcooled liquid VP: 1.48E-007 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):  9.341e+004
       log Kow used: 0.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.40E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.009E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.14  (KowWin est)
  Log Kaw used:  -9.242  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.382
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9663
   Biowin2 (Non-Linear Model)     :   0.9680
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7035  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7678  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2854
   Biowin6 (MITI Non-Linear Model):   0.1316
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1528
 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):  1.97E-005 Pa (1.48E-007 mm Hg)
  Log Koa (Koawin est  ): 9.382
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.152 
       Octanol/air (Koa) model:  0.000592 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.846 
       Mackay model           :  0.924 
       Octanol/air (Koa) model:  0.0452 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 205.3369 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.625 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.885 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  30.75
      Log Koc:  1.488 

 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: 0.14 (estimated)

 Volatilization from Water:
    Henry LC:  1.4E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.277E+007  hours   (2.615E+006 days)
    Half-Life from Model Lake : 6.848E+008  hours   (2.853E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  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       0.00161         1.25         1000       
   Water     45.6            900          1000       
   Soil      54.3            1.8e+003     1000       
   Sediment  0.0888          8.1e+003     0          
     Persistence Time: 975 hr

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