ChemSpider 2D Image | Ethyl 3-hydroxy-1-benzothiophene-2-carboxylate | C11H10O3S

Ethyl 3-hydroxy-1-benzothiophene-2-carboxylate

  • Molecular FormulaC11H10O3S
  • Average mass222.260 Da
  • Monoisotopic mass222.035065 Da
  • ChemSpider ID10375843

More details:

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

3-Hydroxy-1-benzothiophène-2-carboxylate d'éthyle [French] [ACD/IUPAC Name]
5556-20-7 [RN]
Benzo[b]thiophene-2-carboxylic acid, 3-hydroxy-, ethyl ester [ACD/Index Name]
Ethyl 3-hydroxy-1-benzothiophene-2-carboxylate [ACD/IUPAC Name]
ethyl 3-hydroxybenzo[b]thiophene-2-carboxylate
Ethyl-3-hydroxy-1-benzothiophen-2-carboxylat [German] [ACD/IUPAC Name]
DS-10401
Ethyl 3-hydroxy-1-benzo[b]thiophene-2-carboxylate
ethyl3-hydroxybenzo[b]thiophene-2-carboxylate
MFCD09753998 [MDL number]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 344.4±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.2±3.0 kJ/mol
    Flash Point: 162.1±22.3 °C
    Index of Refraction: 1.654
    Molar Refractivity: 60.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.85
    ACD/LogD (pH 5.5): 4.15
    ACD/BCF (pH 5.5): 838.57
    ACD/KOC (pH 5.5): 4295.04
    ACD/LogD (pH 7.4): 3.89
    ACD/BCF (pH 7.4): 460.16
    ACD/KOC (pH 7.4): 2356.88
    Polar Surface Area: 75 Å2
    Polarizability: 24.1±0.5 10-24cm3
    Surface Tension: 56.1±3.0 dyne/cm
    Molar Volume: 165.9±3.0 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) =  2.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  358.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  133.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.68E-006  (Modified Grain method)
    Subcooled liquid VP: 2.07E-005 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):  126.9
       log Kow used: 2.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2082.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.54E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.872E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.84  (KowWin est)
  Log Kaw used:  -7.984  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.824
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9317
   Biowin2 (Non-Linear Model)     :   0.9922
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9046  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7957  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5416
   Biowin6 (MITI Non-Linear Model):   0.4933
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6534
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00276 Pa (2.07E-005 mm Hg)
  Log Koa (Koawin est  ): 10.824
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00109 
       Octanol/air (Koa) model:  0.0164 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0378 
       Mackay model           :  0.08 
       Octanol/air (Koa) model:  0.567 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.6175 E-12 cm3/molecule-sec
      Half-Life =     0.361 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.334 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0589 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1453
      Log Koc:  3.162 

 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 = 1.483 (BCF = 30.42)
       log Kow used: 2.84 (estimated)

 Volatilization from Water:
    Henry LC:  2.54E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.436E+006  hours   (1.432E+005 days)
    Half-Life from Model Lake : 3.749E+007  hours   (1.562E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               4.54  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.42  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       0.00468         8.67         1000       
   Water     17.3            360          1000       
   Soil      82.5            720          1000       
   Sediment  0.216           3.24e+003    0          
     Persistence Time: 766 hr

    Click to predict properties on the Chemicalize site


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