ChemSpider 2D Image | 5-(Ethoxycarbonyl)-2-thiophenecarboxylic acid | C8H8O4S

5-(Ethoxycarbonyl)-2-thiophenecarboxylic acid

  • Molecular FormulaC8H8O4S
  • Average mass200.212 Da
  • Monoisotopic mass200.014328 Da
  • ChemSpider ID13902790

More details:

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

2,5-Thiophenedicarboxylic acid, monoethyl ester [ACD/Index Name]
5-(Ethoxycarbonyl)-2-thiophencarbonsäure [German] [ACD/IUPAC Name]
5-(Ethoxycarbonyl)-2-thiophenecarboxylic acid [ACD/IUPAC Name]
Acide 5-(éthoxycarbonyl)-2-thiophènecarboxylique [French] [ACD/IUPAC Name]
156910-49-5 [RN]
2,5-Thiophenedicarboxylic acid monoethyl ester
2,5-Thiophenedicarboxylicacid, 2-ethyl ester
2,5-THIOPHENEDICARBOXYLICACIDMONOETHYLESTER
5-(ethoxycarbonyl)thiophen-2-carboxylic acid
5-(ethoxycarbonyl)thiophene-2-carboxylic acid
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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: 370.9±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.2±3.0 kJ/mol
    Flash Point: 178.1±23.7 °C
    Index of Refraction: 1.572
    Molar Refractivity: 48.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.96
    ACD/LogD (pH 5.5): -0.31
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.35
    ACD/LogD (pH 7.4): -1.07
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 92 Å2
    Polarizability: 19.0±0.5 10-24cm3
    Surface Tension: 55.0±3.0 dyne/cm
    Molar Volume: 145.8±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) =  2.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  335.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  118.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.46E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000294 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):  820.6
       log Kow used: 2.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2653.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.04E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.111E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.02  (KowWin est)
  Log Kaw used:  -7.686  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.706
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0033
   Biowin2 (Non-Linear Model)     :   0.9987
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9848  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7956  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9035
   Biowin6 (MITI Non-Linear Model):   0.9110
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0291
 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):  0.0392 Pa (0.000294 mm Hg)
  Log Koa (Koawin est  ): 9.706
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.65E-005 
       Octanol/air (Koa) model:  0.00125 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00276 
       Mackay model           :  0.00609 
       Octanol/air (Koa) model:  0.0907 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.0221 E-12 cm3/molecule-sec
      Half-Life =     3.539 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    42.471 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00442 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 2.02 (estimated)

 Volatilization from Water:
    Henry LC:  5.04E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.644E+006  hours   (6.849E+004 days)
    Half-Life from Model Lake : 1.793E+007  hours   (7.471E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.26  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.17  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       0.00966         84.9         1000       
   Water     22.6            360          1000       
   Soil      77.3            720          1000       
   Sediment  0.0815          3.24e+003    0          
     Persistence Time: 711 hr

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