ChemSpider 2D Image | Diethyl 3-hydroxy-2,5-thiophenedicarboxylate | C10H12O5S

Diethyl 3-hydroxy-2,5-thiophenedicarboxylate

  • Molecular FormulaC10H12O5S
  • Average mass244.264 Da
  • Monoisotopic mass244.040543 Da
  • ChemSpider ID10823548

More details:

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

2,5-diethyl 3-hydroxythiophene-2,5-dicarboxylate
2,5-Thiophenedicarboxylic acid, 3-hydroxy-, diethyl ester [ACD/Index Name]
3-Hydroxy-2,5-thiophènedicarboxylate de diéthyle [French] [ACD/IUPAC Name]
99187-10-7 [RN]
Diethyl 3-hydroxy-2,5-thiophenedicarboxylate [ACD/IUPAC Name]
diethyl 3-hydroxythiophene-2,5-dicarboxylate
Diethyl-3-hydroxy-2,5-thiophendicarboxylat [German] [ACD/IUPAC Name]
DIETHYL3-HYDROXYTHIOPHENE-2,5-DICARBOXYLATE
MFCD06366754 [MDL number]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 366.4±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.7±3.0 kJ/mol
Flash Point: 175.4±26.5 °C
Index of Refraction: 1.550
Molar Refractivity: 59.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.51
ACD/LogD (pH 5.5): 3.03
ACD/BCF (pH 5.5): 118.88
ACD/KOC (pH 5.5): 1063.96
ACD/LogD (pH 7.4): 3.02
ACD/BCF (pH 7.4): 115.07
ACD/KOC (pH 7.4): 1029.86
Polar Surface Area: 101 Å2
Polarizability: 23.5±0.5 10-24cm3
Surface Tension: 49.9±3.0 dyne/cm
Molar Volume: 186.1±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) =  1.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  331.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  97.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.06E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000104 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):  512.8
       log Kow used: 1.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  56161 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 :   2.23E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.291E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.99  (KowWin est)
  Log Kaw used:  -9.040  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.030
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0954
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9962  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9929  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8450
   Biowin6 (MITI Non-Linear Model):   0.8668
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0579
 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):  0.0139 Pa (0.000104 mm Hg)
  Log Koa (Koawin est  ): 11.030
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000216 
       Octanol/air (Koa) model:  0.0263 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00775 
       Mackay model           :  0.017 
       Octanol/air (Koa) model:  0.678 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.3641 E-12 cm3/molecule-sec
      Half-Life =     0.696 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.354 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0124 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  110.8
      Log Koc:  2.044 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.551E-002  L/mol-sec
  Kb Half-Life at pH 8:     106.231  days   
  Kb Half-Life at pH 7:       2.908  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.829 (BCF = 6.744)
       log Kow used: 1.99 (estimated)

 Volatilization from Water:
    Henry LC:  2.23E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.103E+007  hours   (1.71E+006 days)
    Half-Life from Model Lake : 4.476E+008  hours   (1.865E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.24  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.14  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       0.000433        16.7         1000       
   Water     22.9            360          1000       
   Soil      77              720          1000       
   Sediment  0.08            3.24e+003    0          
     Persistence Time: 708 hr

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