ChemSpider 2D Image | Methyl 4-acetoxy-3-thiophenecarboxylate | C8H8O4S

Methyl 4-acetoxy-3-thiophenecarboxylate

  • Molecular FormulaC8H8O4S
  • Average mass200.212 Da
  • Monoisotopic mass200.014328 Da
  • ChemSpider ID14614639

More details:

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

3-Thiophenecarboxylic acid, 4-(acetyloxy)-, methyl ester [ACD/Index Name]
4-Acétoxy-3-thiophènecarboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 4-acetoxy-3-thiophenecarboxylate [ACD/IUPAC Name]
Methyl-4-acetoxy-3-thiophencarboxylat [German] [ACD/IUPAC Name]
[65369-31-5] [RN]
3-acetoxy-thiophene-4-carboxylic acid methyl ester
3-Hydroxyisobenzofuran-1(3H)-one
4-(methoxycarbonyl)-3-thienyl acetate
4-Acetoxythiophene-3-carboxylic acid methyl ester
4-Acetoxy-thiophene-3-carboxylic acid methyl ester
More...

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

CCRIS 4693 [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: 260.8±20.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 49.8±3.0 kJ/mol
    Flash Point: 111.5±21.8 °C
    Index of Refraction: 1.531
    Molar Refractivity: 47.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.11
    ACD/LogD (pH 5.5): 1.67
    ACD/BCF (pH 5.5): 11.04
    ACD/KOC (pH 5.5): 194.12
    ACD/LogD (pH 7.4): 1.67
    ACD/BCF (pH 7.4): 11.04
    ACD/KOC (pH 7.4): 194.12
    Polar Surface Area: 81 Å2
    Polarizability: 18.9±0.5 10-24cm3
    Surface Tension: 43.6±3.0 dyne/cm
    Molar Volume: 154.4±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) =  1.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  257.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  8.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0183  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3772
       log Kow used: 1.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14407 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.27E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.278E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.25  (KowWin est)
  Log Kaw used:  -5.032  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.282
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0006
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0372  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0168  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8212
   Biowin6 (MITI Non-Linear Model):   0.8718
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8298
 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):  2.43 Pa (0.0182 mm Hg)
  Log Koa (Koawin est  ): 6.282
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.24E-006 
       Octanol/air (Koa) model:  4.7E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.47E-005 
       Mackay model           :  9.89E-005 
       Octanol/air (Koa) model:  3.76E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.4175 E-12 cm3/molecule-sec
      Half-Life =     3.130 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    37.558 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.18E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  18.8
      Log Koc:  1.274 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.346E+000  L/mol-sec
  Kb Half-Life at pH 8:       5.961  days   
  Kb Half-Life at pH 7:      59.606  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.259 (BCF = 1.815)
       log Kow used: 1.25 (estimated)

 Volatilization from Water:
    Henry LC:  2.27E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3651  hours   (152.1 days)
    Half-Life from Model Lake : 3.995E+004  hours   (1664 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.43            75.1         1000       
   Water     36.4            360          1000       
   Soil      61              720          1000       
   Sediment  0.0779          3.24e+003    0          
     Persistence Time: 471 hr

    Click to predict properties on the Chemicalize site


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