ChemSpider 2D Image | Ethyl 2-methyl-3-thiophenecarboxylate | C8H10O2S

Ethyl 2-methyl-3-thiophenecarboxylate

  • Molecular FormulaC8H10O2S
  • Average mass170.229 Da
  • Monoisotopic mass170.040146 Da
  • ChemSpider ID8640147

More details:

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

19432-66-7 [RN]
2-Méthyl-3-thiophènecarboxylate d'éthyle [French] [ACD/IUPAC Name]
3-Thiophenecarboxylic acid, 2-methyl-, ethyl ester [ACD/Index Name]
Ethyl 2-methyl-3-thiophenecarboxylate [ACD/IUPAC Name]
ethyl 2-methylthiophene-3-carboxylate
Ethyl-2-methyl-3-thiophencarboxylat [German] [ACD/IUPAC Name]
[19432-66-7] [RN]
2-Methyl-3-thiophenecarboxylic acid, ethyl ester
2-Methyl-3-thiophenecarboxylic acid, ethyl ester
2-METHYL-3-THIOPHENECARBOXYLIC ACID ETHYL ESTER
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 222.0±20.0 °C at 760 mmHg
    Vapour Pressure: 0.1±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 45.8±3.0 kJ/mol
    Flash Point: 88.1±21.8 °C
    Index of Refraction: 1.525
    Molar Refractivity: 45.9±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.83
    ACD/LogD (pH 5.5): 2.85
    ACD/BCF (pH 5.5): 85.99
    ACD/KOC (pH 5.5): 843.92
    ACD/LogD (pH 7.4): 2.85
    ACD/BCF (pH 7.4): 85.99
    ACD/KOC (pH 7.4): 843.92
    Polar Surface Area: 55 Å2
    Polarizability: 18.2±0.5 10-24cm3
    Surface Tension: 38.5±3.0 dyne/cm
    Molar Volume: 149.6±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) =  2.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  243.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  48.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.023  (Modified Grain method)
    Subcooled liquid VP: 0.0377 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):  311.3
       log Kow used: 2.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  944.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.76E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.655E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.69  (KowWin est)
  Log Kaw used:  -2.948  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.638
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8954
   Biowin2 (Non-Linear Model)     :   0.9948
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8883  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7626  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6572
   Biowin6 (MITI Non-Linear Model):   0.7415
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3917
 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):  5.03 Pa (0.0377 mm Hg)
  Log Koa (Koawin est  ): 5.638
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.97E-007 
       Octanol/air (Koa) model:  1.07E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.16E-005 
       Mackay model           :  4.77E-005 
       Octanol/air (Koa) model:  8.53E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.5742 E-12 cm3/molecule-sec
      Half-Life =     1.919 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.026 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.46E-005 (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 = 1.369 (BCF = 23.38)
       log Kow used: 2.69 (estimated)

 Volatilization from Water:
    Henry LC:  2.76E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      29.01  hours   (1.209 days)
    Half-Life from Model Lake :      425.9  hours   (17.74 days)

 Removal In Wastewater Treatment:
    Total removal:               5.20  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.62  percent
    Total to Air:                1.46  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.24            46.1         1000       
   Water     24.9            360          1000       
   Soil      71.6            720          1000       
   Sediment  0.238           3.24e+003    0          
     Persistence Time: 448 hr

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