ChemSpider 2D Image | 2-Methyl-2-(2-thienyl)butanoic acid | C9H12O2S

2-Methyl-2-(2-thienyl)butanoic acid

  • Molecular FormulaC9H12O2S
  • Average mass184.255 Da
  • Monoisotopic mass184.055801 Da
  • ChemSpider ID21267989

More details:






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

2-Methyl-2-(2-thienyl)butanoic acid [ACD/IUPAC Name]
2-Methyl-2-(2-thienyl)butansäure [German] [ACD/IUPAC Name]
2-Thiopheneacetic acid, α-ethyl-α-methyl- [ACD/Index Name]
Acide 2-méthyl-2-(2-thiényl)butanoïque [French] [ACD/IUPAC Name]
MFCD09865028 [MDL number]
[1017783-11-7]
1017783-11-7 [RN]
2-METHYL-10-OXO-10H-9-OXA-1-AZA-ANTHRACENE-3-CARBOXYLIC ACID ALLYLAMIDE
2-Methyl-2-(thien-2-yl)butanoic acid
2-methyl-2-(thien-2-yl)butanoicacid
More...

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 294.4±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.4±3.0 kJ/mol
Flash Point: 131.9±20.4 °C
Index of Refraction: 1.541
Molar Refractivity: 49.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.41
ACD/LogD (pH 5.5): 1.45
ACD/BCF (pH 5.5): 3.86
ACD/KOC (pH 5.5): 41.62
ACD/LogD (pH 7.4): -0.34
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 66 Å2
Polarizability: 19.5±0.5 10-24cm3
Surface Tension: 42.4±3.0 dyne/cm
Molar Volume: 156.7±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) =  2.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  305.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  95.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000308  (Modified Grain method)
    Subcooled liquid VP: 0.00148 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):  768.1
       log Kow used: 2.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1308.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.62E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.721E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.61  (KowWin est)
  Log Kaw used:  -5.639  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.249
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5486
   Biowin2 (Non-Linear Model)     :   0.3345
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9445  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8140  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4877
   Biowin6 (MITI Non-Linear Model):   0.3938
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2692
 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):  0.197 Pa (0.00148 mm Hg)
  Log Koa (Koawin est  ): 8.249
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.52E-005 
       Octanol/air (Koa) model:  4.36E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000549 
       Mackay model           :  0.00121 
       Octanol/air (Koa) model:  0.00347 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.9992 E-12 cm3/molecule-sec
      Half-Life =     0.465 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.581 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000882 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  71.58
      Log Koc:  1.855 

 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: 2.61 (estimated)

 Volatilization from Water:
    Henry LC:  5.62E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.414E+004  hours   (589.3 days)
    Half-Life from Model Lake : 1.544E+005  hours   (6433 days)

 Removal In Wastewater Treatment:
    Total removal:               3.45  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.34  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       0.499           11.2         1000       
   Water     22.3            360          1000       
   Soil      77              720          1000       
   Sediment  0.186           3.24e+003    0          
     Persistence Time: 570 hr




                    

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