ChemSpider 2D Image | 5-Methyl-4-(4-methylphenyl)-3-thiophenecarboxylic acid | C13H12O2S

5-Methyl-4-(4-methylphenyl)-3-thiophenecarboxylic acid

  • Molecular FormulaC13H12O2S
  • Average mass232.298 Da
  • Monoisotopic mass232.055801 Da
  • ChemSpider ID3078919

More details:

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

3-Thiophenecarboxylic acid, 5-methyl-4-(4-methylphenyl)- [ACD/Index Name]
5-Methyl-4-(4-methylphenyl)-3-thiophencarbonsäure [German] [ACD/IUPAC Name]
5-Methyl-4-(4-methylphenyl)-3-thiophenecarboxylic acid [ACD/IUPAC Name]
5-Methyl-4-(4-methylphenyl)thiophene-3-carboxylic acid
667435-56-5 [RN]
Acide 5-méthyl-4-(4-méthylphényl)-3-thiophènecarboxylique [French] [ACD/IUPAC Name]
[667435-56-5] [RN]
5-METHYL-4-(4-METHYLPHENYL)THIOPHENE-3-CARBOXYLICACID
5-Methyl-4-(p-tolyl)thiophene-3-carboxylic acid
5-Methyl-4-p-tolyl-thiophene-3-carboxylic acid

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

MFCD03419886 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 320.0±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 59.3±3.0 kJ/mol
    Flash Point: 147.3±26.5 °C
    Index of Refraction: 1.612
    Molar Refractivity: 65.8±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.52
    ACD/LogD (pH 5.5): 2.65
    ACD/BCF (pH 5.5): 29.72
    ACD/KOC (pH 5.5): 170.11
    ACD/LogD (pH 7.4): 1.07
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 4.55
    Polar Surface Area: 66 Å2
    Polarizability: 26.1±0.5 10-24cm3
    Surface Tension: 49.2±3.0 dyne/cm
    Molar Volume: 189.3±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) =  4.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  396.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.13E-007  (Modified Grain method)
    Subcooled liquid VP: 1.03E-005 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):  3.824
       log Kow used: 4.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3776 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.51E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.100E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.55  (KowWin est)
  Log Kaw used:  -6.647  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.197
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9232
   Biowin2 (Non-Linear Model)     :   0.9640
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6240  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3833  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5220
   Biowin6 (MITI Non-Linear Model):   0.3727
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1190
 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):  0.00137 Pa (1.03E-005 mm Hg)
  Log Koa (Koawin est  ): 11.197
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00218 
       Octanol/air (Koa) model:  0.0386 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0731 
       Mackay model           :  0.149 
       Octanol/air (Koa) model:  0.756 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.2212 E-12 cm3/molecule-sec
      Half-Life =     1.481 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.774 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.111 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  811.3
      Log Koc:  2.909 

 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: 4.55 (estimated)

 Volatilization from Water:
    Henry LC:  5.51E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.62E+005  hours   (6748 days)
    Half-Life from Model Lake : 1.767E+006  hours   (7.362E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              58.63  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    58.09  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       0.0387          35.5         1000       
   Water     10.1            900          1000       
   Soil      81.4            1.8e+003     1000       
   Sediment  8.47            8.1e+003     0          
     Persistence Time: 1.95e+003 hr

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