ChemSpider 2D Image | {[4-(2-Oxo-2H-chromen-3-yl)-1,3-thiazol-2-yl]sulfanyl}acetic acid | C14H9NO4S2

{[4-(2-Oxo-2H-chromen-3-yl)-1,3-thiazol-2-yl]sulfanyl}acetic acid

  • Molecular FormulaC14H9NO4S2
  • Average mass319.356 Da
  • Monoisotopic mass318.997284 Da
  • ChemSpider ID17981721

More details:

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

{[4-(2-Oxo-2H-chromen-3-yl)-1,3-thiazol-2-yl]sulfanyl}acetic acid [ACD/IUPAC Name]
{[4-(2-Oxo-2H-chromen-3-yl)-1,3-thiazol-2-yl]sulfanyl}essigsäure [German] [ACD/IUPAC Name]
Acetic acid, 2-[[4-(2-oxo-2H-1-benzopyran-3-yl)-2-thiazolyl]thio]- [ACD/Index Name]
Acide {[4-(2-oxo-2H-chromén-3-yl)-1,3-thiazol-2-yl]sulfanyl}acétique [French] [ACD/IUPAC Name]
[324767-57-9] [RN]
[4-(2-Oxo-2H-chromen-3-yl)-thiazol-2-ylsulfanyl]-acetic acid
{[4-(2-oxo-2H-chromen-3-yl)-1,3-thiazol-2-yl]thio}acetic acid
2-((4-(2-oxo-2H-chromen-3-yl)thiazol-2-yl)thio)acetic acid
2-[[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]sulfanyl]acetic acid
2-{[4-(2-oxo-2H-chromen-3-yl)-1,3-thiazol-2-yl]sulfanyl}acetic acid
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.6±0.1 g/cm3
    Boiling Point: 603.2±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 94.3±3.0 kJ/mol
    Flash Point: 318.6±34.3 °C
    Index of Refraction: 1.727
    Molar Refractivity: 79.7±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.24
    ACD/LogD (pH 5.5): 0.07
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.03
    ACD/LogD (pH 7.4): -1.15
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 130 Å2
    Polarizability: 31.6±0.5 10-24cm3
    Surface Tension: 85.4±5.0 dyne/cm
    Molar Volume: 200.4±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) =  2.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.8E-011  (Modified Grain method)
    Subcooled liquid VP: 8.66E-009 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):  145
       log Kow used: 2.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  170.98 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.80E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.971E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.59  (KowWin est)
  Log Kaw used:  -14.707  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.297
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8424
   Biowin2 (Non-Linear Model)     :   0.9607
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9983  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0015  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3837
   Biowin6 (MITI Non-Linear Model):   0.1136
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6700
 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):  1.15E-006 Pa (8.66E-009 mm Hg)
  Log Koa (Koawin est  ): 17.297
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.6 
       Octanol/air (Koa) model:  4.86E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.0979 E-12 cm3/molecule-sec
      Half-Life =     0.274 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.283 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  891.6
      Log Koc:  2.950 

 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: 2.59 (estimated)

 Volatilization from Water:
    Henry LC:  4.8E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.18E+013  hours   (9.082E+011 days)
    Half-Life from Model Lake : 2.378E+014  hours   (9.908E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               3.38  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.27  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       1.3e-007        0.936        1000       
   Water     18.2            360          1000       
   Soil      81.6            720          1000       
   Sediment  0.147           3.24e+003    0          
     Persistence Time: 758 hr

    Click to predict properties on the Chemicalize site


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