ChemSpider 2D Image | Methyl 4-hydroxy-2-thiophenecarboxylate | C6H6O3S

Methyl 4-hydroxy-2-thiophenecarboxylate

  • Molecular FormulaC6H6O3S
  • Average mass158.175 Da
  • Monoisotopic mass158.003769 Da
  • ChemSpider ID10412315

More details:

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

2-Thiophenecarboxylic acid, 4-hydroxy-, methyl ester [ACD/Index Name]
4-Hydroxy-2-thiophènecarboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 4-hydroxy-2-thiophenecarboxylate [ACD/IUPAC Name]
Methyl-4-hydroxy-2-thiophencarboxylat [German] [ACD/IUPAC Name]
4-Hydroxy-thiophene-2-carboxylic acid methyl ester
5118-04-7 [RN]
AGN-PC-00LTK2
CTK1G5291
FWHWSIDEKGSJBP-UHFFFAOYSA-N
methyl 4-hydroxythiophene-2-carboxylate
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 303.4±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 56.5±3.0 kJ/mol
    Flash Point: 137.3±22.3 °C
    Index of Refraction: 1.579
    Molar Refractivity: 38.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.49
    ACD/LogD (pH 5.5): 1.46
    ACD/BCF (pH 5.5): 7.58
    ACD/KOC (pH 5.5): 148.32
    ACD/LogD (pH 7.4): 1.45
    ACD/BCF (pH 7.4): 7.33
    ACD/KOC (pH 7.4): 143.47
    Polar Surface Area: 75 Å2
    Polarizability: 15.2±0.5 10-24cm3
    Surface Tension: 52.6±3.0 dyne/cm
    Molar Volume: 115.2±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) =  1.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  260.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  65.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00259  (Modified Grain method)
    Subcooled liquid VP: 0.00614 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):  7014
       log Kow used: 1.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.8809e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.96E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.685E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.17  (KowWin est)
  Log Kaw used:  -7.096  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.266
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9622
   Biowin2 (Non-Linear Model)     :   0.9968
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0462  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8882  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6664
   Biowin6 (MITI Non-Linear Model):   0.7602
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8182
 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):  0.819 Pa (0.00614 mm Hg)
  Log Koa (Koawin est  ): 8.266
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.66E-006 
       Octanol/air (Koa) model:  4.53E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000132 
       Mackay model           :  0.000293 
       Octanol/air (Koa) model:  0.00361 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.6903 E-12 cm3/molecule-sec
      Half-Life =     0.203 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.436 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000213 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  68.08
      Log Koc:  1.833 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.200 (BCF = 1.583)
       log Kow used: 1.17 (estimated)

 Volatilization from Water:
    Henry LC:  1.96E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.757E+005  hours   (1.565E+004 days)
    Half-Life from Model Lake : 4.098E+006  hours   (1.708E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       0.0402          4.87         1000       
   Water     33.6            360          1000       
   Soil      66.3            720          1000       
   Sediment  0.0701          3.24e+003    0          
     Persistence Time: 594 hr

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