ChemSpider 2D Image | 2-(4,5-dihydro-1,3-thiazol-2-ylthio)-1-(3,4-dihydroxyphenyl)ethanone | C11H11NO3S2

2-(4,5-dihydro-1,3-thiazol-2-ylthio)-1-(3,4-dihydroxyphenyl)ethanone

  • Molecular FormulaC11H11NO3S2
  • Average mass269.340 Da
  • Monoisotopic mass269.018036 Da
  • ChemSpider ID21378516

More details:

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

2-(4,5-Dihydro-1,3-thiazol-2-ylsulfanyl)-1-(3,4-dihydroxyphenyl)ethanon [German] [ACD/IUPAC Name]
2-(4,5-Dihydro-1,3-thiazol-2-ylsulfanyl)-1-(3,4-dihydroxyphenyl)ethanone [ACD/IUPAC Name]
2-(4,5-Dihydro-1,3-thiazol-2-ylsulfanyl)-1-(3,4-dihydroxyphényl)éthanone [French] [ACD/IUPAC Name]
2-(4,5-dihydro-1,3-thiazol-2-ylthio)-1-(3,4-dihydroxyphenyl)ethanone
Ethanone, 2-[(4,5-dihydro-2-thiazolyl)thio]-1-(3,4-dihydroxyphenyl)- [ACD/Index Name]
1036069-26-7 [RN]
2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1-(3,4-dihydroxyphenyl)ethan-1-one
2-(4,5-Dihydro-thiazol-2-ylsulfanyl)-1-(3,4-dihydroxy-phenyl)-ethanone
AGN-PC-0NP3EY
MCULE-6929889376
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: 553.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 86.5±3.0 kJ/mol
    Flash Point: 288.3±28.7 °C
    Index of Refraction: 1.706
    Molar Refractivity: 69.4±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.62
    ACD/LogD (pH 5.5): 1.94
    ACD/BCF (pH 5.5): 17.48
    ACD/KOC (pH 5.5): 268.67
    ACD/LogD (pH 7.4): 1.69
    ACD/BCF (pH 7.4): 9.94
    ACD/KOC (pH 7.4): 152.72
    Polar Surface Area: 120 Å2
    Polarizability: 27.5±0.5 10-24cm3
    Surface Tension: 64.5±7.0 dyne/cm
    Molar Volume: 178.3±7.0 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) =  2.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  429.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.62E-009  (Modified Grain method)
    Subcooled liquid VP: 6.55E-008 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):  612.3
       log Kow used: 2.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29297 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.51E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.376E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.41  (KowWin est)
  Log Kaw used:  -16.843  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.253
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8578
   Biowin2 (Non-Linear Model)     :   0.6338
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6943  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5163  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2706
   Biowin6 (MITI Non-Linear Model):   0.1019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1053
 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):  8.73E-006 Pa (6.55E-008 mm Hg)
  Log Koa (Koawin est  ): 19.253
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.344 
       Octanol/air (Koa) model:  4.4E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.925 
       Mackay model           :  0.965 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.5292 E-12 cm3/molecule-sec
      Half-Life =     0.293 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.514 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.945 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5213
      Log Koc:  3.717 

 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 = 0.316 (BCF = 2.071)
       log Kow used: 2.41 (estimated)

 Volatilization from Water:
    Henry LC:  3.51E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.738E+015  hours   (1.141E+014 days)
    Half-Life from Model Lake : 2.986E+016  hours   (1.244E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.86  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.76  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       5.19e-011       7.03         1000       
   Water     17              900          1000       
   Soil      82.9            1.8e+003     1000       
   Sediment  0.119           8.1e+003     0          
     Persistence Time: 1.61e+003 hr

    Click to predict properties on the Chemicalize site


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