ChemSpider 2D Image | [(5-Oxo-2-pyrrolidinyl)sulfanyl]acetic acid | C6H9NO3S

[(5-Oxo-2-pyrrolidinyl)sulfanyl]acetic acid

  • Molecular FormulaC6H9NO3S
  • Average mass175.206 Da
  • Monoisotopic mass175.030319 Da
  • ChemSpider ID2943682

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

[(5-Oxo-2-pyrrolidinyl)sulfanyl]acetic acid [ACD/IUPAC Name]
[(5-Oxo-2-pyrrolidinyl)sulfanyl]essigsäure [German] [ACD/IUPAC Name]
[(5-oxopyrrolidin-2-yl)sulfanyl]acetic acid
Acetic acid, 2-[(5-oxo-2-pyrrolidinyl)thio]- [ACD/Index Name]
Acide [(5-oxo-2-pyrrolidinyl)sulfanyl]acétique [French] [ACD/IUPAC Name]
(5-Oxo-pyrrolidin-2-ylsulfanyl)-acetic acid
106040-00-0 [RN]
2-((5-OXO-2-PYRROLIDINYL)SULFANYL)ACETIC ACID
2-[(5-oxo-2-pyrrolidinyl)sulfanyl]acetic acid
2-[(5-oxopyrrolidin-2-yl)sulfanyl]acetic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Bionet2_000955 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 481.5±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.6 mmHg at 25°C
    Enthalpy of Vaporization: 81.7±6.0 kJ/mol
    Flash Point: 245.0±27.3 °C
    Index of Refraction: 1.580
    Molar Refractivity: 41.2±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: -1.72
    ACD/LogD (pH 5.5): -2.86
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -4.44
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 92 Å2
    Polarizability: 16.3±0.5 10-24cm3
    Surface Tension: 61.6±5.0 dyne/cm
    Molar Volume: 123.7±5.0 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) =  -1.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  384.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.65E-007  (Modified Grain method)
    Subcooled liquid VP: 1.99E-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):  4.58e+005
       log Kow used: -1.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 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 :   5.33E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.857E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.05  (KowWin est)
  Log Kaw used:  -10.662  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.612
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9470
   Biowin2 (Non-Linear Model)     :   0.9793
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1224  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1860  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6000
   Biowin6 (MITI Non-Linear Model):   0.5650
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2804
 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):  0.00265 Pa (1.99E-005 mm Hg)
  Log Koa (Koawin est  ): 9.612
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00113 
       Octanol/air (Koa) model:  0.001 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0392 
       Mackay model           :  0.0829 
       Octanol/air (Koa) model:  0.0744 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.4416 E-12 cm3/molecule-sec
      Half-Life =     0.163 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.961 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0611 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: -1.05 (estimated)

 Volatilization from Water:
    Henry LC:  5.33E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.454E+009  hours   (6.058E+007 days)
    Half-Life from Model Lake : 1.586E+010  hours   (6.609E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       1.32e-005       3.92         1000       
   Water     39              360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

    Click to predict properties on the Chemicalize site


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