ChemSpider 2D Image | 5-Isobutyl-2-thiophenecarboxylic acid | C9H12O2S

5-Isobutyl-2-thiophenecarboxylic acid

  • Molecular FormulaC9H12O2S
  • Average mass184.255 Da
  • Monoisotopic mass184.055801 Da
  • ChemSpider ID12564229

More details:

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

2-Thiophenecarboxylic acid, 5-(2-methylpropyl)- [ACD/Index Name]
5-(2-methylpropyl)thiophene-2-carboxylic acid
5681-91-4 [RN]
5-Isobutyl-2-thiophencarbonsäure [German] [ACD/IUPAC Name]
5-Isobutyl-2-thiophenecarboxylic acid [ACD/IUPAC Name]
5-Isobutylthiophene-2-carboxylic acid
Acide 5-isobutyl-2-thiophènecarboxylique [French] [ACD/IUPAC Name]
5-Isobutyl-thiophene-2-carboxylic acid
AGN-PC-02H4RP
AKOS000313738
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 303.9±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 57.5±3.0 kJ/mol
    Flash Point: 137.6±24.6 °C
    Index of Refraction: 1.552
    Molar Refractivity: 50.3±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.44
    ACD/LogD (pH 5.5): 1.34
    ACD/BCF (pH 5.5): 2.24
    ACD/KOC (pH 5.5): 18.75
    ACD/LogD (pH 7.4): 0.12
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.12
    Polar Surface Area: 66 Å2
    Polarizability: 20.0±0.5 10-24cm3
    Surface Tension: 44.0±3.0 dyne/cm
    Molar Volume: 157.6±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) =  3.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  310.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  96.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000222  (Modified Grain method)
    Subcooled liquid VP: 0.0011 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):  40.74
       log Kow used: 3.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  68.774 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.52E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.321E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.64  (KowWin est)
  Log Kaw used:  -5.207  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.847
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8914
   Biowin2 (Non-Linear Model)     :   0.9674
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8050  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5211  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4518
   Biowin6 (MITI Non-Linear Model):   0.4271
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4640
 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):  0.147 Pa (0.0011 mm Hg)
  Log Koa (Koawin est  ): 8.847
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.05E-005 
       Octanol/air (Koa) model:  0.000173 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000738 
       Mackay model           :  0.00163 
       Octanol/air (Koa) model:  0.0136 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.1578 E-12 cm3/molecule-sec
      Half-Life =     0.813 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.755 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00119 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  70.11
      Log Koc:  1.846 

 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:  1.52E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5230  hours   (217.9 days)
    Half-Life from Model Lake : 5.717E+004  hours   (2382 days)

 Removal In Wastewater Treatment:
    Total removal:              16.64  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.42  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.945           19.5         1000       
   Water     21.1            360          1000       
   Soil      76.7            720          1000       
   Sediment  1.25            3.24e+003    0          
     Persistence Time: 559 hr

    Click to predict properties on the Chemicalize site


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