ChemSpider 2D Image | Methyl 3-hydroxy-5-phenyl-2-thiophenecarboxylate | C12H10O3S

Methyl 3-hydroxy-5-phenyl-2-thiophenecarboxylate

  • Molecular FormulaC12H10O3S
  • Average mass234.271 Da
  • Monoisotopic mass234.035065 Da
  • ChemSpider ID10485234

More details:

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

2-Thiophenecarboxylic acid, 3-hydroxy-5-phenyl-, methyl ester [ACD/Index Name]
3-Hydroxy-5-phényl-2-thiophènecarboxylate de méthyle [French] [ACD/IUPAC Name]
3-Hydroxy-5-phenyl-2-thiophenecarboxylic acid methyl ester
5556-23-0 [RN]
Methyl 3-hydroxy-5-phenyl-2-thiophenecarboxylate [ACD/IUPAC Name]
Methyl-3-hydroxy-5-phenyl-2-thiophencarboxylat [German] [ACD/IUPAC Name]
45154-23-2 [RN]
methyl 3-hydroxy-5-phenylthiophene-2-carboxylate
MFCD00692292 [MDL number]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 386.4±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 66.0±3.0 kJ/mol
    Flash Point: 187.5±27.9 °C
    Index of Refraction: 1.614
    Molar Refractivity: 62.9±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.71
    ACD/LogD (pH 5.5): 3.75
    ACD/BCF (pH 5.5): 419.42
    ACD/KOC (pH 5.5): 2623.46
    ACD/LogD (pH 7.4): 3.75
    ACD/BCF (pH 7.4): 413.65
    ACD/KOC (pH 7.4): 2587.36
    Polar Surface Area: 75 Å2
    Polarizability: 24.9±0.5 10-24cm3
    Surface Tension: 51.5±3.0 dyne/cm
    Molar Volume: 180.5±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) =  2.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  374.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  134.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.44E-007  (Modified Grain method)
    Subcooled liquid VP: 8.09E-006 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):  90.39
       log Kow used: 2.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1609.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.51E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.196E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.93  (KowWin est)
  Log Kaw used:  -8.209  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.139
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0541
   Biowin2 (Non-Linear Model)     :   0.9985
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9001  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7833  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4729
   Biowin6 (MITI Non-Linear Model):   0.3629
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6547
 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):  0.00108 Pa (8.09E-006 mm Hg)
  Log Koa (Koawin est  ): 11.139
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00278 
       Octanol/air (Koa) model:  0.0338 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0913 
       Mackay model           :  0.182 
       Octanol/air (Koa) model:  0.73 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  94.6594 E-12 cm3/molecule-sec
      Half-Life =     0.113 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.356 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.137 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2625
      Log Koc:  3.419 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.558 (BCF = 36.12)
       log Kow used: 2.93 (estimated)

 Volatilization from Water:
    Henry LC:  1.51E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.935E+006  hours   (2.473E+005 days)
    Half-Life from Model Lake : 6.474E+007  hours   (2.698E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               5.14  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.02  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       0.00294         2.71         1000       
   Water     17.1            360          1000       
   Soil      82.6            720          1000       
   Sediment  0.251           3.24e+003    0          
     Persistence Time: 767 hr

    Click to predict properties on the Chemicalize site


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