ChemSpider 2D Image | MFCD05885514 | C11H9NO3S

MFCD05885514

  • Molecular FormulaC11H9NO3S
  • Average mass235.259 Da
  • Monoisotopic mass235.030319 Da
  • ChemSpider ID1547292

More details:

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

2-Thiophenecarboxylic acid, 5-(1,6-dihydro-5-methyl-6-oxo-3-pyridinyl)- [ACD/Index Name]
5-(5-Methyl-6-oxo-1,6-dihydro-3-pyridinyl)-2-thiophencarbonsäure [German] [ACD/IUPAC Name]
5-(5-Methyl-6-oxo-1,6-dihydro-3-pyridinyl)-2-thiophenecarboxylic acid [ACD/IUPAC Name]
5-(5-Methyl-6-oxo-1,6-dihydropyridin-3-yl)thiophene-2-carboxylic acid
5-(6-hydroxy-5-methyl-3-pyridinyl)-2-thiophenecarboxylic acid
5-(6-Hydroxy-5-methyl-pyridin-3-yl)-thiophene-2-carboxylic acid
Acide 5-(5-méthyl-6-oxo-1,6-dihydro-3-pyridinyl)-2-thiophènecarboxylique [French] [ACD/IUPAC Name]
MFCD05885514
5-(5-Methyl-6-oxo-1,6-dihydro-pyridin-3-yl)-thiophene-2-carboxylic acid
5-(5-methyl-6-oxo-1H-pyridin-3-yl)thiophene-2-carboxylic Acid
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 555.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 88.0±3.0 kJ/mol
    Flash Point: 289.6±30.1 °C
    Index of Refraction: 1.637
    Molar Refractivity: 60.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.70
    ACD/LogD (pH 5.5): -0.40
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.05
    ACD/LogD (pH 7.4): -1.61
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 95 Å2
    Polarizability: 23.9±0.5 10-24cm3
    Surface Tension: 57.1±3.0 dyne/cm
    Molar Volume: 167.7±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) =  1.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  458.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.34E-009  (Modified Grain method)
    Subcooled liquid VP: 3.1E-007 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):  901.2
       log Kow used: 1.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5821.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.71E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.834E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.76  (KowWin est)
  Log Kaw used:  -12.448  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.208
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0226
   Biowin2 (Non-Linear Model)     :   0.9917
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7129  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7215  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5451
   Biowin6 (MITI Non-Linear Model):   0.3501
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1163
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  4.13E-005 Pa (3.1E-007 mm Hg)
  Log Koa (Koawin est  ): 14.208
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0726 
       Octanol/air (Koa) model:  39.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.724 
       Mackay model           :  0.853 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.0735 E-12 cm3/molecule-sec
      Half-Life =     0.167 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.003 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    63.180000 E-17 cm3/molecule-sec
      Half-Life =     0.018 Days (at 7E11 mol/cm3)
      Half-Life =     26.120 Min
   Fraction sorbed to airborne particulates (phi): 0.788 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  92.22
      Log Koc:  1.965 

 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: 1.76 (estimated)

 Volatilization from Water:
    Henry LC:  8.71E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.031E+011  hours   (4.296E+009 days)
    Half-Life from Model Lake : 1.125E+012  hours   (4.686E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.98  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       4.27e-007       0.393        1000       
   Water     27.7            900          1000       
   Soil      72.2            1.8e+003     1000       
   Sediment  0.0839          8.1e+003     0          
     Persistence Time: 1.3e+003 hr

    Click to predict properties on the Chemicalize site


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