ChemSpider 2D Image | Methyl 3-(2-ethoxy-2-oxoethoxy)-2-thiophenecarboxylate | C10H12O5S

Methyl 3-(2-ethoxy-2-oxoethoxy)-2-thiophenecarboxylate

  • Molecular FormulaC10H12O5S
  • Average mass244.264 Da
  • Monoisotopic mass244.040543 Da
  • ChemSpider ID1223693

More details:

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

2-Thiophenecarboxylic acid, 3-(2-ethoxy-2-oxoethoxy)-, methyl ester [ACD/Index Name]
3-(2-Éthoxy-2-oxoéthoxy)-2-thiophènecarboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 3-(2-ethoxy-2-oxoethoxy)-2-thiophenecarboxylate [ACD/IUPAC Name]
Methyl-3-(2-ethoxy-2-oxoethoxy)-2-thiophencarboxylat [German] [ACD/IUPAC Name]
339008-04-7 [RN]
methyl 3-(2-ethoxy-2-oxoethoxy)thiophene-2-carboxylate
METHYL-3-(2-ETHOXY-2-OXOETHOXY)-2-THIOPHENECARBOXYLATE
MFCD00215189 [MDL number]

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

MLS000325669 [DBID]
SMR000169684 [DBID]
ZINC01395920 [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: 342.2±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 58.6±3.0 kJ/mol
    Flash Point: 160.7±23.7 °C
    Index of Refraction: 1.518
    Molar Refractivity: 58.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 1.45
    ACD/LogD (pH 5.5): 1.96
    ACD/BCF (pH 5.5): 18.26
    ACD/KOC (pH 5.5): 278.31
    ACD/LogD (pH 7.4): 1.96
    ACD/BCF (pH 7.4): 18.26
    ACD/KOC (pH 7.4): 278.31
    Polar Surface Area: 90 Å2
    Polarizability: 23.3±0.5 10-24cm3
    Surface Tension: 42.9±3.0 dyne/cm
    Molar Volume: 193.8±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) =  1.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  305.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  35.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0012  (Modified Grain method)
    Subcooled liquid VP: 0.00148 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):  797.5
       log Kow used: 1.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2338.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.50E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.836E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.76  (KowWin est)
  Log Kaw used:  -5.991  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.751
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1115
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8817  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0304  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9842
   Biowin6 (MITI Non-Linear Model):   0.9441
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0598
 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):  0.197 Pa (0.00148 mm Hg)
  Log Koa (Koawin est  ): 7.751
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.52E-005 
       Octanol/air (Koa) model:  1.38E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000549 
       Mackay model           :  0.00121 
       Octanol/air (Koa) model:  0.00111 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.4125 E-12 cm3/molecule-sec
      Half-Life =     0.286 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.431 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000882 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  28.11
      Log Koc:  1.449 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.245E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.890  days   
  Kb Half-Life at pH 7:      18.896  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.656 (BCF = 4.529)
       log Kow used: 1.76 (estimated)

 Volatilization from Water:
    Henry LC:  2.5E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.66E+004  hours   (1525 days)
    Half-Life from Model Lake : 3.994E+005  hours   (1.664E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.98  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       0.3             6.86         1000       
   Water     29.2            360          1000       
   Soil      70.4            720          1000       
   Sediment  0.0824          3.24e+003    0          
     Persistence Time: 536 hr

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