ChemSpider 2D Image | 2,5-Dimethyl-γ-oxo-3-thiophenebutanoic acid | C10H12O3S

2,5-Dimethyl-γ-oxo-3-thiophenebutanoic acid

  • Molecular FormulaC10H12O3S
  • Average mass212.266 Da
  • Monoisotopic mass212.050720 Da
  • ChemSpider ID263725

More details:

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

2,5-Dimethyl-γ-oxo-3-thiophenebutanoic acid
3-Thiophenebutanoic acid, 2,5-dimethyl-γ-oxo- [ACD/Index Name]
4-(2,5-Dimethyl-3-thienyl)-4-oxobutanoic acid [ACD/IUPAC Name]
4-(2,5-Dimethyl-3-thienyl)-4-oxobutansäure [German] [ACD/IUPAC Name]
4-(2,5-dimethylthien-3-yl)-4-oxobutanoic acid
6007-77-8 [RN]
Acide 4-(2,5-diméthyl-3-thiényl)-4-oxobutanoïque [French] [ACD/IUPAC Name]
MFCD05267742 [MDL number]
4-(2,5-dimethyl(3-thienyl))-4-oxobutanoic acid
4-(2,5-DIMETHYLTHIEN-3-YL)-4-OXOBUTANOICACID
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC170825 [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: 394.3±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.0±3.0 kJ/mol
    Flash Point: 192.3±27.9 °C
    Index of Refraction: 1.560
    Molar Refractivity: 55.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.99
    ACD/LogD (pH 5.5): 0.92
    ACD/BCF (pH 5.5): 1.72
    ACD/KOC (pH 5.5): 27.40
    ACD/LogD (pH 7.4): -0.89
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 83 Å2
    Polarizability: 21.9±0.5 10-24cm3
    Surface Tension: 49.4±3.0 dyne/cm
    Molar Volume: 170.6±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) =  2.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  355.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  129.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.92E-006  (Modified Grain method)
    Subcooled liquid VP: 9.86E-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):  953.9
       log Kow used: 2.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6466.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.41E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.612E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.33  (KowWin est)
  Log Kaw used:  -8.582  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.912
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8354
   Biowin2 (Non-Linear Model)     :   0.7923
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9225  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7678  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5695
   Biowin6 (MITI Non-Linear Model):   0.4899
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1560
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0131 Pa (9.86E-005 mm Hg)
  Log Koa (Koawin est  ): 10.912
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000228 
       Octanol/air (Koa) model:  0.02 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00818 
       Mackay model           :  0.0179 
       Octanol/air (Koa) model:  0.616 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.2406 E-12 cm3/molecule-sec
      Half-Life =     0.620 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.445 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0131 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  12.09
      Log Koc:  1.082 

 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: 2.33 (estimated)

 Volatilization from Water:
    Henry LC:  6.41E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.331E+007  hours   (5.545E+005 days)
    Half-Life from Model Lake : 1.452E+008  hours   (6.049E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.69  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.60  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       0.00119         14.9         1000       
   Water     19.8            360          1000       
   Soil      80.1            720          1000       
   Sediment  0.106           3.24e+003    0          
     Persistence Time: 741 hr

    Click to predict properties on the Chemicalize site


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