ChemSpider 2D Image | 2-(Isobutylsulfanyl)succinic acid | C8H14O4S

2-(Isobutylsulfanyl)succinic acid

  • Molecular FormulaC8H14O4S
  • Average mass206.259 Da
  • Monoisotopic mass206.061279 Da
  • ChemSpider ID2108707

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

2-(Isobutylsulfanyl)bernsteinsäure [German] [ACD/IUPAC Name]
2-(Isobutylsulfanyl)succinic acid [ACD/IUPAC Name]
Acide 2-(isobutylsulfanyl)succinique [French] [ACD/IUPAC Name]
Butanedioic acid, 2-[(2-methylpropyl)thio]- [ACD/Index Name]
(2S)-2-(2-methylpropylsulfanyl)butanedioic acid
2-(2-methylpropylsulfanyl)butanedioic acid
2-(isobutylthio)succinic acid
2-[(2-methylpropyl)sulfanyl]butanedioic acid
26819-75-0 [RN]
2-Isobutylsulfanyl-succinic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CBDivE_003448 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 308.6±32.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 60.4±6.0 kJ/mol
    Flash Point: 140.4±25.1 °C
    Index of Refraction: 1.522
    Molar Refractivity: 50.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.83
    ACD/LogD (pH 5.5): -1.58
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -3.54
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 100 Å2
    Polarizability: 19.9±0.5 10-24cm3
    Surface Tension: 50.9±3.0 dyne/cm
    Molar Volume: 164.6±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) =  0.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  356.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  128.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.66E-006  (Modified Grain method)
    Subcooled liquid VP: 9.45E-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):  2.763e+004
       log Kow used: 0.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11246 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.35E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.506E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.66  (KowWin est)
  Log Kaw used:  -11.258  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.918
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7947
   Biowin2 (Non-Linear Model)     :   0.7967
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4726  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.3213  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4592
   Biowin6 (MITI Non-Linear Model):   0.3867
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7708
 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):  0.0126 Pa (9.45E-005 mm Hg)
  Log Koa (Koawin est  ): 11.918
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000238 
       Octanol/air (Koa) model:  0.203 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00853 
       Mackay model           :  0.0187 
       Octanol/air (Koa) model:  0.942 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.2424 E-12 cm3/molecule-sec
      Half-Life =     0.366 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.389 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0136 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  106.1
      Log Koc:  2.026 

 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: 0.66 (estimated)

 Volatilization from Water:
    Henry LC:  1.35E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.229E+009  hours   (2.595E+008 days)
    Half-Life from Model Lake : 6.795E+010  hours   (2.831E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       4.72e-006       8.78         1000       
   Water     32.7            208          1000       
   Soil      67.2            416          1000       
   Sediment  0.0589          1.87e+003    0          
     Persistence Time: 394 hr

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