ChemSpider 2D Image | 4-methylthio-2-oxobutanoic acid | C5H8O3S

4-methylthio-2-oxobutanoic acid

  • Molecular FormulaC5H8O3S
  • Average mass148.180 Da
  • Monoisotopic mass148.019409 Da
  • ChemSpider ID460

More details:






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

4-(Methylsulfanyl)-2-oxobutanoic acid [ACD/IUPAC Name]
4-(Methylsulfanyl)-2-oxobutansäure [German] [ACD/IUPAC Name]
4-(METHYLTHIO)-2-OXOBUTANOIC ACID
4-methylsulfanyl-2-oxo-butanoic acid
4-methylthio-2-oxobutanoic acid
583-92-6 [RN]
Acide 4-(méthylsulfanyl)-2-oxobutanoïque [French] [ACD/IUPAC Name]
Butanoic acid, 4-(methylthio)-2-oxo- [ACD/Index Name]
2-oxo-4-methylthiobutanoate
keto-4-methylthiobutyrate
More...

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

286060413U [DBID]
C01180 [DBID]
CHEBI:33574 [DBID]
CPD-479 [DBID]
LMFA01060170 [DBID]
NChemBio.2007.20-comp13 [DBID]
UNII:286060413U [DBID]
UNII-286060413U [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 257.7±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 54.5±6.0 kJ/mol
Flash Point: 109.6±22.6 °C
Index of Refraction: 1.508
Molar Refractivity: 34.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -0.38
ACD/LogD (pH 5.5): -2.66
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.40
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 80 Å2
Polarizability: 13.8±0.5 10-24cm3
Surface Tension: 48.8±3.0 dyne/cm
Molar Volume: 116.8±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) =  -0.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  275.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  70.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00257  (Modified Grain method)
    Subcooled liquid VP: 0.00696 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):  7.102e+005
       log Kow used: -0.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1171e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.09E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.056E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.67  (KowWin est)
  Log Kaw used:  -8.898  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.228
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7497
   Biowin2 (Non-Linear Model)     :   0.8246
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2363  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0195  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5517
   Biowin6 (MITI Non-Linear Model):   0.5649
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9953
 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):  0.928 Pa (0.00696 mm Hg)
  Log Koa (Koawin est  ): 8.228
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.23E-006 
       Octanol/air (Koa) model:  4.15E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000117 
       Mackay model           :  0.000259 
       Octanol/air (Koa) model:  0.00331 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.5547 E-12 cm3/molecule-sec
      Half-Life =     0.329 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.943 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000188 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 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: -0.67 (estimated)

 Volatilization from Water:
    Henry LC:  3.09E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.306E+007  hours   (9.61E+005 days)
    Half-Life from Model Lake : 2.516E+008  hours   (1.048E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.000727        7.89         1000       
   Water     38.9            360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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