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ChemSpider 2D Image | Ethyl 3-(3-thienyl)-2-propynoate | C9H8O2S

Ethyl 3-(3-thienyl)-2-propynoate

  • Molecular FormulaC9H8O2S
  • Average mass180.224 Da
  • Monoisotopic mass180.024506 Da
  • ChemSpider ID13265470

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Date of deprecation: 11:53, May 7, 2024
Reason for deprecation: Deprecate record:

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

2-Propynoic acid, 3-(3-thienyl)-, ethyl ester [ACD/Index Name]
3-(3-Thiényl)-2-propynoate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 3-(3-thienyl)-2-propynoate [ACD/IUPAC Name]
Ethyl-3-(3-thienyl)propiolat [German] [ACD/IUPAC Name]
157889-60-6 [RN]
ethyl 3-(thiophen-3-yl)prop-2-ynoate
MFCD28148498

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

    Density: 1.2±0.0 g/cm3
    Boiling Point: 272.7±0.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.0 mmHg at 25°C
    Enthalpy of Vaporization: 51.1±0.0 kJ/mol
    Flash Point: 118.7±0.0 °C
    Index of Refraction: 1.556
    Molar Refractivity: 47.9±0.0 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.20
    ACD/LogD (pH 5.5): 3.20
    ACD/BCF (pH 5.5): 158.35
    ACD/KOC (pH 5.5): 1306.45
    ACD/LogD (pH 7.4): 3.20
    ACD/BCF (pH 7.4): 158.35
    ACD/KOC (pH 7.4): 1306.45
    Polar Surface Area: 55 Å2
    Polarizability: 19.0±0.0 10-24cm3
    Surface Tension: 47.7±0.0 dyne/cm
    Molar Volume: 149.0±0.0 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) =  2.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  272.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  77.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00262  (Modified Grain method)
    Subcooled liquid VP: 0.00824 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):  773.4
       log Kow used: 2.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  683.58 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.73E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.033E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.17  (KowWin est)
  Log Kaw used:  -4.150  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.320
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8359
   Biowin2 (Non-Linear Model)     :   0.9893
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9411  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8167  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5942
   Biowin6 (MITI Non-Linear Model):   0.6407
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6681
 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):  1.1 Pa (0.00824 mm Hg)
  Log Koa (Koawin est  ): 6.320
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.73E-006 
       Octanol/air (Koa) model:  5.13E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.86E-005 
       Mackay model           :  0.000218 
       Octanol/air (Koa) model:  4.1E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.0970 E-12 cm3/molecule-sec
      Half-Life =     0.664 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.974 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.036000 E-17 cm3/molecule-sec
      Half-Life =    31.833 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.000159 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  258.4
      Log Koc:  2.412 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.004E+000  L/mol-sec
  Kb Half-Life at pH 8:       7.989  days   
  Kb Half-Life at pH 7:      79.888  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.969 (BCF = 9.317)
       log Kow used: 2.17 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      455.7  hours   (18.99 days)
    Half-Life from Model Lake :       5084  hours   (211.8 days)

 Removal In Wastewater Treatment:
    Total removal:               2.53  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.34  percent
    Total to Air:                0.10  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.4             15.6         1000       
   Water     29.6            360          1000       
   Soil      68.9            720          1000       
   Sediment  0.128           3.24e+003    0          
     Persistence Time: 437 hr

    Click to predict properties on the Chemicalize site


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