ChemSpider 2D Image | MFCD00671555 | C4H8O2S

MFCD00671555

  • Molecular FormulaC4H8O2S
  • Average mass120.170 Da
  • Monoisotopic mass120.024498 Da
  • ChemSpider ID134769

More details:

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

247-726-6 [EINECS]
26473-47-2 [RN]
2-Methyl-3-sulfanylpropanoic acid [ACD/IUPAC Name]
2-Methyl-3-sulfanylpropansäure [German] [ACD/IUPAC Name]
3-Mercapto-2-methyl propanoic acid
3-mercapto-2-methylpropionic acid
3-Mercaptoisobutyric Acid
Acide 2-méthyl-3-sulfanylpropanoïque [French] [ACD/IUPAC Name]
MFCD00671555
Propanoic acid, 3-mercapto-2-methyl- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

UNII:V3E4016VAS [DBID]
V3E4016VAS [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: 232.5±23.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 51.7±6.0 kJ/mol
    Flash Point: 94.4±22.6 °C
    Index of Refraction: 1.491
    Molar Refractivity: 30.0±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.78
    ACD/LogD (pH 5.5): -0.42
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.73
    ACD/LogD (pH 7.4): -2.21
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 76 Å2
    Polarizability: 11.9±0.5 10-24cm3
    Surface Tension: 41.1±3.0 dyne/cm
    Molar Volume: 103.6±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) =  0.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  224.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  30.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0878  (Modified Grain method)
    Subcooled liquid VP: 0.0983 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):  3.925e+004
       log Kow used: 0.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  54423 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.43E-008  atm-m3/mole
   Group Method:   6.29E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.537E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.94  (KowWin est)
  Log Kaw used:  -5.853  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.793
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7630
   Biowin2 (Non-Linear Model)     :   0.8749
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2982  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0599  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5350
   Biowin6 (MITI Non-Linear Model):   0.6319
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8034
 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):  13.1 Pa (0.0983 mm Hg)
  Log Koa (Koawin est  ): 6.793
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.29E-007 
       Octanol/air (Koa) model:  1.52E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.27E-006 
       Mackay model           :  1.83E-005 
       Octanol/air (Koa) model:  0.000122 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.9377 E-12 cm3/molecule-sec
      Half-Life =     0.243 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.921 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.33E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.661
      Log Koc:  0.564 

 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: 0.94 (estimated)

 Volatilization from Water:
    Henry LC:  6.29E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  1.02E+005  hours   (4252 days)
    Half-Life from Model Lake : 1.113E+006  hours   (4.639E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.179           5.84         1000       
   Water     32.9            208          1000       
   Soil      66.8            416          1000       
   Sediment  0.0615          1.87e+003    0          
     Persistence Time: 361 hr

    Click to predict properties on the Chemicalize site


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