ChemSpider 2D Image | 5-(4-Methylphenyl)-2-thiophenecarboxylic acid | C12H10O2S

5-(4-Methylphenyl)-2-thiophenecarboxylic acid

  • Molecular FormulaC12H10O2S
  • Average mass218.272 Da
  • Monoisotopic mass218.040146 Da
  • ChemSpider ID10705814

More details:

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

2-Thiophenecarboxylic acid, 5-(4-methylphenyl)- [ACD/Index Name]
5-(4-Methylphenyl)-2-thiophencarbonsäure [German] [ACD/IUPAC Name]
5-(4-Methylphenyl)-2-thiophenecarboxylic acid [ACD/IUPAC Name]
5-(4-methylphenyl)thiophene-2-carboxylic acid
Acide 5-(4-méthylphényl)-2-thiophènecarboxylique [French] [ACD/IUPAC Name]
[40808-21-7] [RN]
21076-11-9 [RN]
40808-21-7 [RN]
5-(4-Methyl Phenyl)-Thiophene-2-Carboxylic Acid
5-(p-Tolyl)thiophene-2-carboxylic acid
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 399.5±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.6±3.0 kJ/mol
Flash Point: 195.4±24.6 °C
Index of Refraction: 1.623
Molar Refractivity: 61.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.10
ACD/LogD (pH 5.5): 2.16
ACD/BCF (pH 5.5): 8.90
ACD/KOC (pH 5.5): 47.45
ACD/LogD (pH 7.4): 1.00
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.34
Polar Surface Area: 66 Å2
Polarizability: 24.2±0.5 10-24cm3
Surface Tension: 51.6±3.0 dyne/cm
Molar Volume: 173.0±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) =  4.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  384.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  142.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.27E-006  (Modified Grain method)
    Subcooled liquid VP: 1.97E-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):  13.33
       log Kow used: 4.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.4895 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.99E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.736E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.01  (KowWin est)
  Log Kaw used:  -6.690  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.700
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8752
   Biowin2 (Non-Linear Model)     :   0.9483
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7298  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4720  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5305
   Biowin6 (MITI Non-Linear Model):   0.4249
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1573
 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):  0.00263 Pa (1.97E-005 mm Hg)
  Log Koa (Koawin est  ): 10.700
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00114 
       Octanol/air (Koa) model:  0.0123 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0396 
       Mackay model           :  0.0837 
       Octanol/air (Koa) model:  0.496 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.9386 E-12 cm3/molecule-sec
      Half-Life =     0.978 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.734 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0617 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  480.7
      Log Koc:  2.682 

 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: 4.01 (estimated)

 Volatilization from Water:
    Henry LC:  4.99E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.733E+005  hours   (7223 days)
    Half-Life from Model Lake : 1.891E+006  hours   (7.88E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              30.52  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    30.20  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       0.0356          23.5         1000       
   Water     11.2            900          1000       
   Soil      86              1.8e+003     1000       
   Sediment  2.71            8.1e+003     0          
     Persistence Time: 1.83e+003 hr

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