ChemSpider 2D Image | Methyl β-oxo-2-thiophenepropanoate | C8H8O3S

Methyl β-oxo-2-thiophenepropanoate

  • Molecular FormulaC8H8O3S
  • Average mass184.212 Da
  • Monoisotopic mass184.019409 Da
  • ChemSpider ID2041018

More details:

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

133671 [Beilstein]
134568-16-4 [RN]
2-Thiophenepropanoic acid, β-oxo-, methyl ester [ACD/Index Name]
3-Oxo-3-(2-thiényl)propanoate de méthyle [French] [ACD/IUPAC Name]
Methyl 3-oxo-3-(2-thienyl)propanoate [ACD/IUPAC Name]
Methyl 3-oxo-3-(thiophen-2-yl)propanoate
Methyl β-oxo-2-thiophenepropanoate
Methyl β-oxo-2-thiophenepropanoate
Methyl-3-oxo-3-(2-thienyl)propanoat [German] [ACD/IUPAC Name]
T5SJ BV1VO1 [WLN]
More...

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

ZINC02574194 [DBID]
  • Experimental Physico-chemical Properties

    • Experimental Boiling Point:

      95 ° / 0.15 mm (383.4459 °C / 760 mmHg) Oakwood [014776]
      95 °C / 0.15 mm (383.4459 °C / 760 mmHg) Oakwood [014776]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 275.8±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.4±3.0 kJ/mol
Flash Point: 120.6±20.4 °C
Index of Refraction: 1.534
Molar Refractivity: 45.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.93
ACD/LogD (pH 5.5): 1.41
ACD/BCF (pH 5.5): 7.00
ACD/KOC (pH 5.5): 140.08
ACD/LogD (pH 7.4): 1.41
ACD/BCF (pH 7.4): 6.97
ACD/KOC (pH 7.4): 139.49
Polar Surface Area: 72 Å2
Polarizability: 18.1±0.5 10-24cm3
Surface Tension: 44.7±3.0 dyne/cm
Molar Volume: 146.9±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) =  1.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  276.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  67.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00274  (Modified Grain method)
    Subcooled liquid VP: 0.00679 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):  6869
       log Kow used: 1.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25735 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.27E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.668E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.03  (KowWin est)
  Log Kaw used:  -6.285  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.315
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8409
   Biowin2 (Non-Linear Model)     :   0.9824
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9098  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7887  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7001
   Biowin6 (MITI Non-Linear Model):   0.7853
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2762
 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):  0.905 Pa (0.00679 mm Hg)
  Log Koa (Koawin est  ): 7.315
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.31E-006 
       Octanol/air (Koa) model:  5.07E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00012 
       Mackay model           :  0.000265 
       Octanol/air (Koa) model:  0.000405 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.1222 E-12 cm3/molecule-sec
      Half-Life =     1.173 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.070 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000192 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  13.09
      Log Koc:  1.117 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.704E-001  L/mol-sec
  Kb Half-Life at pH 8:      14.063  days   
  Kb Half-Life at pH 7:     140.631  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = -0.744 (BCF = 0.1805)
       log Kow used: 1.03 (estimated)

 Volatilization from Water:
    Henry LC:  1.27E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.257E+004  hours   (2607 days)
    Half-Life from Model Lake : 6.827E+005  hours   (2.845E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.258           28.2         1000       
   Water     35.1            360          1000       
   Soil      64.5            720          1000       
   Sediment  0.0708          3.24e+003    0          
     Persistence Time: 575 hr

Click to predict properties on the Chemicalize site


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