ChemSpider 2D Image | 5-Methly-2-thiophenecarboxylic acid | C6H6O2S

5-Methly-2-thiophenecarboxylic acid

  • Molecular FormulaC6H6O2S
  • Average mass142.176 Da
  • Monoisotopic mass142.008850 Da
  • ChemSpider ID67286

More details:

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

1918-79-2 [RN]
217-640-3 [EINECS]
2-Thiophenecarboxylic acid, 5-methyl- [ACD/Index Name]
5-Methly-2-thiophenecarboxylic acid
5-Methyl-2-thiophencarbonsäure [German] [ACD/IUPAC Name]
5-Methyl-2-thiophenecarboxylic acid [ACD/IUPAC Name]
5-methylthiophene-2-carboxylic acid
Acide 5-méthyl-2-thiophènecarboxylique [French] [ACD/IUPAC Name]
(Z)-2-methylbut-2-enoic acid
[1918-79-2] [RN]
More...

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

MFCD00005439 [DBID]
AI-942/25034216 [DBID]
CCRIS 4693 [DBID]
M84429_ALDRICH [DBID]
NSC89698 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous

    • Safety:

      26-37 Alfa Aesar A17737
      36/37/38 Alfa Aesar A17737
      H315-H319-H335 Alfa Aesar A17737
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A17737
      Warning Alfa Aesar A17737
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A17737
  • Gas Chromatography

    • Retention Index (Kovats):

      1240 (estimated with error: 89) NIST Spectra mainlib_233267, replib_52532, replib_249788

    • Retention Index (Normal Alkane):

      1255 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 280 C; CAS no: 1918792; Active phase: DB-1; Carrier gas: He; Phase thickness: 1.0 um; Data type: Normal alkane RI; Authors: Tai, C.-Y.; Ho, C.-T., Influence of glutathione oxidation and pH on thermal formation of Maillard-type volatile compounds, J. Agric. Food Chem., 46(6), 1998, 2260-2265.) NIST Spectra nist ri

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

Density: 1.3±0.1 g/cm3
Boiling Point: 274.7±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.2±3.0 kJ/mol
Flash Point: 120.0±21.8 °C
Index of Refraction: 1.591
Molar Refractivity: 36.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.03
ACD/LogD (pH 5.5): 0.39
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.05
ACD/LogD (pH 7.4): -0.87
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 66 Å2
Polarizability: 14.4±0.5 10-24cm3
Surface Tension: 52.7±3.0 dyne/cm
Molar Volume: 107.7±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) =  2.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  274.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  76.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00243  (Modified Grain method)
    Subcooled liquid VP: 0.00742 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):  998.2
       log Kow used: 2.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1293.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.50E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.554E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.24  (KowWin est)
  Log Kaw used:  -5.576  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.816
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9114
   Biowin2 (Non-Linear Model)     :   0.9818
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8980  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5818  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7240
   Biowin6 (MITI Non-Linear Model):   0.8043
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5390
 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):  0.989 Pa (0.00742 mm Hg)
  Log Koa (Koawin est  ): 7.816
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.03E-006 
       Octanol/air (Koa) model:  1.61E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00011 
       Mackay model           :  0.000243 
       Octanol/air (Koa) model:  0.00128 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.8680 E-12 cm3/molecule-sec
      Half-Life =     1.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.007 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000176 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  12.73
      Log Koc:  1.105 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 2.24 (estimated)

 Volatilization from Water:
    Henry LC:  6.5E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.074E+004  hours   (447.6 days)
    Half-Life from Model Lake : 1.173E+005  hours   (4887 days)

 Removal In Wastewater Treatment:
    Total removal:               2.54  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.44  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       0.75            26           1000       
   Water     23.6            360          1000       
   Soil      75.6            720          1000       
   Sediment  0.112           3.24e+003    0          
     Persistence Time: 591 hr

Click to predict properties on the Chemicalize site


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