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Search term: 172516-36-8 (Found by synonym)
ChemSpider 2D Image | ethyl 4-hydroxy-3-(methylthio)-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylate | C12H16O3S2

ethyl 4-hydroxy-3-(methylthio)-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylate

  • Molecular FormulaC12H16O3S2
  • Average mass272.384 Da
  • Monoisotopic mass272.054077 Da
  • ChemSpider ID2059001

More details:

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

4-Hydroxy-3-(méthylsulfanyl)-4,5,6,7-tétrahydro-2-benzothiophène-1-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Benzo[c]thiophene-1-carboxylic acid, 4,5,6,7-tetrahydro-4-hydroxy-3-(methylthio)-, ethyl ester [ACD/Index Name]
Ethyl 4-hydroxy-3-(methylsulfanyl)-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylate [ACD/IUPAC Name]
ethyl 4-hydroxy-3-(methylthio)-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylate
Ethyl-4-hydroxy-3-(methylsulfanyl)-4,5,6,7-tetrahydro-2-benzothiophen-1-carboxylat [German] [ACD/IUPAC Name]
[172516-36-8] [RN]
172516-36-8 [RN]
4-hydroxy-3-(methylthio)-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylic acid ethyl ester
4-Hydroxy-3-methylsulfanyl-4,5,6,7-tetrahydro-benzo[c]thiophene-1-carboxylic acid ethyl ester
Benzo[c]thiophene-1-carboxylicacid, 4,5,6,7-tetrahydro-4-hydroxy-3-(methylthio)-, ethyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Maybridge1_004606 [DBID]
SDCCGMLS-0066136.P001 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 429.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.1±3.0 kJ/mol
    Flash Point: 213.3±28.7 °C
    Index of Refraction: 1.605
    Molar Refractivity: 71.3±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.03
    ACD/LogD (pH 5.5): 2.94
    ACD/BCF (pH 5.5): 100.86
    ACD/KOC (pH 5.5): 945.94
    ACD/LogD (pH 7.4): 2.94
    ACD/BCF (pH 7.4): 100.86
    ACD/KOC (pH 7.4): 945.94
    Polar Surface Area: 100 Å2
    Polarizability: 28.2±0.5 10-24cm3
    Surface Tension: 56.5±5.0 dyne/cm
    Molar Volume: 206.8±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) =  3.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  387.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  146.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.58E-008  (Modified Grain method)
    Subcooled liquid VP: 4.38E-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):  35.01
       log Kow used: 3.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  644.07 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Benzyl Alcohols
       Thiophenes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.53E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.641E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.17  (KowWin est)
  Log Kaw used:  -8.985  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.155
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0055
   Biowin2 (Non-Linear Model)     :   0.9927
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8226  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7446  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4309
   Biowin6 (MITI Non-Linear Model):   0.3083
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6788
 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):  5.84E-005 Pa (4.38E-007 mm Hg)
  Log Koa (Koawin est  ): 12.155
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0514 
       Octanol/air (Koa) model:  0.351 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.65 
       Mackay model           :  0.804 
       Octanol/air (Koa) model:  0.966 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.5470 E-12 cm3/molecule-sec
      Half-Life =     0.301 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.611 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.727 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  140.4
      Log Koc:  2.147 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.738 (BCF = 54.72)
       log Kow used: 3.17 (estimated)

 Volatilization from Water:
    Henry LC:  2.53E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.819E+007  hours   (1.591E+006 days)
    Half-Life from Model Lake : 4.166E+008  hours   (1.736E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               7.42  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.29  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       0.00142         7.22         1000       
   Water     16.6            360          1000       
   Soil      83              720          1000       
   Sediment  0.382           3.24e+003    0          
     Persistence Time: 777 hr

    Click to predict properties on the Chemicalize site


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