Found 359 results

Search term: MF = 'C_{14}H_{12}O_{5}S'
ChemSpider 2D Image | 2-{[(2-Carboxyphenyl)sulfanyl]methyl}-5-methyl-3-furoic acid | C14H12O5S

2-{[(2-Carboxyphenyl)sulfanyl]methyl}-5-methyl-3-furoic acid

  • Molecular FormulaC14H12O5S
  • Average mass292.307 Da
  • Monoisotopic mass292.040558 Da
  • ChemSpider ID590174

More details:

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

2-{[(2-Carboxyphenyl)sulfanyl]methyl}-5-methyl-3-furoesäure [German] [ACD/IUPAC Name]
2-{[(2-Carboxyphenyl)sulfanyl]methyl}-5-methyl-3-furoic acid [ACD/IUPAC Name]
2-{[(2-carboxyphenyl)sulfanyl]methyl}-5-methylfuran-3-carboxylic acid
3-Furancarboxylic acid, 2-[[(2-carboxyphenyl)thio]methyl]-5-methyl- [ACD/Index Name]
Acide 2-{[(2-carboxyphényl)sulfanyl]méthyl}-5-méthyl-3-furoïque [French] [ACD/IUPAC Name]
2-[(2-carboxyphenyl)sulfanylmethyl]-5-methylfuran-3-carboxylic acid
2-[(2-carboxyphenylthio)methyl]-5-methylfuran-3-carboxylic acid
2-{[(2-carboxyphenyl)thio]methyl}-5-methyl-3-furoic acid
303064-17-7 [RN]
MFCD00469637

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 491.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 79.8±3.0 kJ/mol
    Flash Point: 250.8±28.7 °C
    Index of Refraction: 1.660
    Molar Refractivity: 73.8±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.94
    ACD/LogD (pH 5.5): 0.23
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.03
    ACD/LogD (pH 7.4): -0.65
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 113 Å2
    Polarizability: 29.2±0.5 10-24cm3
    Surface Tension: 73.1±5.0 dyne/cm
    Molar Volume: 199.8±5.0 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) =  3.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  471.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.03E-009  (Modified Grain method)
    Subcooled liquid VP: 1.4E-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):  10.62
       log Kow used: 3.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.502 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.65E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.352E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.64  (KowWin est)
  Log Kaw used:  -12.636  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.276
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0168
   Biowin2 (Non-Linear Model)     :   0.9863
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6541  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3730  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6233
   Biowin6 (MITI Non-Linear Model):   0.4403
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5110
 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):  1.87E-005 Pa (1.4E-007 mm Hg)
  Log Koa (Koawin est  ): 16.276
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.161 
       Octanol/air (Koa) model:  4.63E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.853 
       Mackay model           :  0.928 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.2568 E-12 cm3/molecule-sec
      Half-Life =     0.222 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.660 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.89 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8244
      Log Koc:  3.916 

 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: 3.64 (estimated)

 Volatilization from Water:
    Henry LC:  5.65E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.772E+011  hours   (7.382E+009 days)
    Half-Life from Model Lake : 1.933E+012  hours   (8.053E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              16.63  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.42  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       3.89e-007       5.32         1000       
   Water     11.4            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  1.15            8.1e+003     0          
     Persistence Time: 1.85e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement