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ChemSpider 2D Image | Ethyl 3-hydroxy-2-thiophenecarboxylate | C7H8O3S

Ethyl 3-hydroxy-2-thiophenecarboxylate

  • Molecular FormulaC7H8O3S
  • Average mass172.202 Da
  • Monoisotopic mass172.019409 Da
  • ChemSpider ID14592041

More details:






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

218-478-6 [EINECS]
2-Thiophenecarboxylic acid, 3-hydroxy-, ethyl ester [ACD/Index Name]
3-Hydroxy-2-thiophènecarboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 3-hydroxy-2-thiophenecarboxylate [ACD/IUPAC Name]
Ethyl 3-hydroxythiophene-2-carboxylate
Ethyl-3-hydroxy-2-thiophencarboxylat [German] [ACD/IUPAC Name]
[2158-88-5]
2158-88-5 [RN]
ethyl 3-hydroxy-2-thenoate
Ethyl3-hydroxythiophene-2-carboxylate
More...

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 248.5±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.5±3.0 kJ/mol
Flash Point: 104.1±21.8 °C
Index of Refraction: 1.565
Molar Refractivity: 42.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.37
ACD/LogD (pH 5.5): 2.58
ACD/BCF (pH 5.5): 53.76
ACD/KOC (pH 5.5): 602.91
ACD/LogD (pH 7.4): 2.58
ACD/BCF (pH 7.4): 53.46
ACD/KOC (pH 7.4): 599.52
Polar Surface Area: 75 Å2
Polarizability: 17.0±0.5 10-24cm3
Surface Tension: 49.9±3.0 dyne/cm
Molar Volume: 131.7±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) =  1.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  277.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  75.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00081  (Modified Grain method)
    Subcooled liquid VP: 0.00242 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):  2298
       log Kow used: 1.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  91077 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 :   2.61E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.986E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.66  (KowWin est)
  Log Kaw used:  -6.972  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.632
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9556
   Biowin2 (Non-Linear Model)     :   0.9961
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0152  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8679  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6741
   Biowin6 (MITI Non-Linear Model):   0.7646
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8442
 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):  0.323 Pa (0.00242 mm Hg)
  Log Koa (Koawin est  ): 8.632
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.3E-006 
       Octanol/air (Koa) model:  0.000105 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000336 
       Mackay model           :  0.000743 
       Octanol/air (Koa) model:  0.00835 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.4583 E-12 cm3/molecule-sec
      Half-Life =     0.196 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.357 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000539 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  128.2
      Log Koc:  2.108 

 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 = 0.578 (BCF = 3.781)
       log Kow used: 1.66 (estimated)

 Volatilization from Water:
    Henry LC:  2.61E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.944E+005  hours   (1.227E+004 days)
    Half-Life from Model Lake : 3.211E+006  hours   (1.338E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  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       0.0483          4.71         1000       
   Water     27.8            360          1000       
   Soil      72.1            720          1000       
   Sediment  0.0728          3.24e+003    0          
     Persistence Time: 632 hr




                    

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