ChemSpider 2D Image | 5-(4-Methanesulfonylphenyl)thiophene-2-carboxylic acid | C12H10O4S2

5-(4-Methanesulfonylphenyl)thiophene-2-carboxylic acid

  • Molecular FormulaC12H10O4S2
  • Average mass282.335 Da
  • Monoisotopic mass282.002045 Da
  • ChemSpider ID12929104

More details:

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

2-Thiophenecarboxylic acid, 5-[4-(methylsulfonyl)phenyl]- [ACD/Index Name]
5-(4-Methanesulfonylphenyl)thiophene-2-carboxylic acid
5-[4-(Methylsulfonyl)phenyl]-2-thiophencarbonsäure [German] [ACD/IUPAC Name]
5-[4-(Methylsulfonyl)phenyl]-2-thiophenecarboxylic acid [ACD/IUPAC Name]
893733-36-3 [RN]
Acide 5-[4-(méthylsulfonyl)phényl]-2-thiophènecarboxylique [French] [ACD/IUPAC Name]
5-(4-(methylsulfonyl)phenyl)thiophene-2-carboxylic acid
5-(4-Methanesulfonyl-phenyl)-thiophene-2-carboxylic acid
5-(4-methylsulfonylphenyl)thiophene-2-carboxylic acid
5-[4-(methylsulfonyl)phenyl]thiophene-2-carboxylic acid
More...

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

Density: 1.4±0.1 g/cm3
Boiling Point: 542.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 86.4±3.0 kJ/mol
Flash Point: 281.9±30.1 °C
Index of Refraction: 1.615
Molar Refractivity: 69.3±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.81
ACD/LogD (pH 5.5): -0.02
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.29
ACD/LogD (pH 7.4): -0.92
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 108 Å2
Polarizability: 27.5±0.5 10-24cm3
Surface Tension: 55.1±3.0 dyne/cm
Molar Volume: 198.5±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) =  2.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  466.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.91E-009  (Modified Grain method)
    Subcooled liquid VP: 1.89E-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):  287.8
       log Kow used: 2.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  261.08 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.756E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.03  (KowWin est)
  Log Kaw used:  -10.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.397
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7900
   Biowin2 (Non-Linear Model)     :   0.8057
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6631  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4482  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2989
   Biowin6 (MITI Non-Linear Model):   0.0802
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4495
 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):  2.52E-005 Pa (1.89E-007 mm Hg)
  Log Koa (Koawin est  ): 12.397
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.119 
       Octanol/air (Koa) model:  0.612 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.811 
       Mackay model           :  0.905 
       Octanol/air (Koa) model:  0.98 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.4352 E-12 cm3/molecule-sec
      Half-Life =     1.268 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.216 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.858 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  214.5
      Log Koc:  2.331 

 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: 2.03 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.369E+008  hours   (3.904E+007 days)
    Half-Life from Model Lake : 1.022E+010  hours   (4.259E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.27  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.18  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       7.13e-005       30.4         1000       
   Water     22.5            900          1000       
   Soil      77.4            1.8e+003     1000       
   Sediment  0.09            8.1e+003     0          
     Persistence Time: 1.44e+003 hr

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