Found 1 result

Search term: AUYJCFFLRJBPCJ-UHFFFAOYSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | MFCD00022550 | C10H9NO2S2

MFCD00022550

  • Molecular FormulaC10H9NO2S2
  • Average mass239.314 Da
  • Monoisotopic mass239.007462 Da
  • ChemSpider ID258476

More details:

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

3-(2-Methoxyphenyl)-2-thioxo-1,3-thiazolidin-4-on [German] [ACD/IUPAC Name]
3-(2-Methoxyphenyl)-2-thioxo-1,3-thiazolidin-4-one [ACD/IUPAC Name]
3-(2-Méthoxyphényl)-2-thioxo-1,3-thiazolidin-4-one [French] [ACD/IUPAC Name]
3-(2-Methoxy-phenyl)-2-thioxo-thiazolidin-4-one
3-(2-METHOXYPHENYL)-RHODANINE
4-Thiazolidinone, 3-(2-methoxyphenyl)-2-thioxo- [ACD/Index Name]
MFCD00022550
3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
3-(2-methoxyphenyl)-2-sulfanylidene-thiazolidin-4-one
3-(2-Methoxyphenyl)-2-thioxothiazolidin-4-one
More...

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

AF-399/32479060 [DBID]
BAS 00564735 [DBID]
CBDivE_015749 [DBID]
NSC159091 [DBID]
ZINC01009753 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 363.6±44.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.0±3.0 kJ/mol
    Flash Point: 173.7±28.4 °C
    Index of Refraction: 1.700
    Molar Refractivity: 64.1±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.50
    ACD/LogD (pH 5.5): 1.46
    ACD/BCF (pH 5.5): 7.51
    ACD/KOC (pH 5.5): 147.35
    ACD/LogD (pH 7.4): 1.46
    ACD/BCF (pH 7.4): 7.51
    ACD/KOC (pH 7.4): 147.35
    Polar Surface Area: 87 Å2
    Polarizability: 25.4±0.5 10-24cm3
    Surface Tension: 72.2±5.0 dyne/cm
    Molar Volume: 165.9±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) =  0.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  429.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.54E-008  (Modified Grain method)
    Subcooled liquid VP: 1.61E-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):  6844
       log Kow used: 0.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23503 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.94E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.089E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.70  (KowWin est)
  Log Kaw used:  -6.489  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.189
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9757
   Biowin2 (Non-Linear Model)     :   0.9895
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5580  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7850  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3751
   Biowin6 (MITI Non-Linear Model):   0.1919
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1351
 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):  0.000215 Pa (1.61E-006 mm Hg)
  Log Koa (Koawin est  ): 7.189
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.014 
       Octanol/air (Koa) model:  3.79E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.335 
       Mackay model           :  0.528 
       Octanol/air (Koa) model:  0.000303 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.2757 E-12 cm3/molecule-sec
      Half-Life =     0.619 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.430 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.432 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  13.79
      Log Koc:  1.140 

 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: 0.70 (estimated)

 Volatilization from Water:
    Henry LC:  7.94E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.141E+005  hours   (4753 days)
    Half-Life from Model Lake : 1.245E+006  hours   (5.186E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.145           14.9         1000       
   Water     44.4            900          1000       
   Soil      55.4            1.8e+003     1000       
   Sediment  0.0894          8.1e+003     0          
     Persistence Time: 925 hr

    Click to predict properties on the Chemicalize site


    Advertisement