ChemSpider 2D Image | 1-{3-[(4,5-dihydro-1,3-thiazol-2-ylthio)methyl]-4-hydroxyphenyl}ethanone | C12H13NO2S2

1-{3-[(4,5-dihydro-1,3-thiazol-2-ylthio)methyl]-4-hydroxyphenyl}ethanone

  • Molecular FormulaC12H13NO2S2
  • Average mass267.367 Da
  • Monoisotopic mass267.038757 Da
  • ChemSpider ID1792692

More details:

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

1-{3-[(4,5-Dihydro-1,3-thiazol-2-ylsulfanyl)methyl]-4-hydroxyphenyl}ethanon [German] [ACD/IUPAC Name]
1-{3-[(4,5-Dihydro-1,3-thiazol-2-ylsulfanyl)methyl]-4-hydroxyphenyl}ethanone [ACD/IUPAC Name]
1-{3-[(4,5-Dihydro-1,3-thiazol-2-ylsulfanyl)méthyl]-4-hydroxyphényl}éthanone [French] [ACD/IUPAC Name]
1-{3-[(4,5-dihydro-1,3-thiazol-2-ylthio)methyl]-4-hydroxyphenyl}ethanone
Ethanone, 1-[3-[[(4,5-dihydro-2-thiazolyl)thio]methyl]-4-hydroxyphenyl]- [ACD/Index Name]
1-(3-[(4,5-DIHYDRO-1,3-THIAZOL-2-YLSULFANYL)METHYL]-4-HYDROXYPHENYL)ETHAN-1-ONE
1-{3-[(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)methyl]-4-hydroxyphenyl}ethan-1-one
730992-53-7 [RN]
cid_2400460
MFCD04624250 [MDL number]

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

ZINC03284934 [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: 497.1±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.4±3.0 kJ/mol
Flash Point: 254.4±27.3 °C
Index of Refraction: 1.666
Molar Refractivity: 72.9±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.50
ACD/LogD (pH 5.5): 2.55
ACD/BCF (pH 5.5): 50.33
ACD/KOC (pH 5.5): 571.83
ACD/LogD (pH 7.4): 2.37
ACD/BCF (pH 7.4): 33.89
ACD/KOC (pH 7.4): 384.99
Polar Surface Area: 100 Å2
Polarizability: 28.9±0.5 10-24cm3
Surface Tension: 53.5±7.0 dyne/cm
Molar Volume: 196.2±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) =  3.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  405.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.03E-008  (Modified Grain method)
    Subcooled liquid VP: 1.23E-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):  83.3
       log Kow used: 3.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1501.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.72E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.702E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.44  (KowWin est)
  Log Kaw used:  -12.818  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.258
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7429
   Biowin2 (Non-Linear Model)     :   0.4177
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6422  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4795  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1075
   Biowin6 (MITI Non-Linear Model):   0.0414
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0883
 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):  0.000164 Pa (1.23E-006 mm Hg)
  Log Koa (Koawin est  ): 16.258
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0183 
       Octanol/air (Koa) model:  4.45E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.398 
       Mackay model           :  0.594 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.4108 E-12 cm3/molecule-sec
      Half-Life =     0.197 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.359 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.496 (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 = 1.107 (BCF = 12.8)
       log Kow used: 3.44 (estimated)

 Volatilization from Water:
    Henry LC:  3.72E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.573E+011  hours   (1.072E+010 days)
    Half-Life from Model Lake : 2.807E+012  hours   (1.17E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              11.74  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.56  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       5.11e-008       4.72         1000       
   Water     11.7            900          1000       
   Soil      87.6            1.8e+003     1000       
   Sediment  0.736           8.1e+003     0          
     Persistence Time: 1.83e+003 hr

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