ChemSpider 2D Image | [(2-oxo-2-pyrrolidin-1-ylethyl)thio]acetic acid | C8H13NO3S

[(2-oxo-2-pyrrolidin-1-ylethyl)thio]acetic acid

  • Molecular FormulaC8H13NO3S
  • Average mass203.259 Da
  • Monoisotopic mass203.061615 Da
  • ChemSpider ID3648725

More details:

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

[(2-oxo-2-pyrrolidin-1-ylethyl)thio]acetic acid
{[2-Oxo-2-(1-pyrrolidinyl)ethyl]sulfanyl}acetic acid [ACD/IUPAC Name]
{[2-Oxo-2-(1-pyrrolidinyl)ethyl]sulfanyl}essigsäure [German] [ACD/IUPAC Name]
Acetic acid, 2-[[2-oxo-2-(1-pyrrolidinyl)ethyl]thio]- [ACD/Index Name]
Acide {[2-oxo-2-(1-pyrrolidinyl)éthyl]sulfanyl}acétique [French] [ACD/IUPAC Name]
{[2-oxo-2-(1-pyrrolidinyl)ethyl]thio}acetic acid
{[2-oxo-2-(pyrrolidin-1-yl)ethyl]sulfanyl}acetic acid
2-((2-oxo-2-(pyrrolidin-1-yl)ethyl)thio)acetic acid
2-{[2-OXO-2-(PYRROLIDIN-1-YL)ETHYL]SULFANYL}ACETIC ACID
392709-45-4 [RN]
More...

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 406.8±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 72.3±6.0 kJ/mol
    Flash Point: 199.8±24.6 °C
    Index of Refraction: 1.570
    Molar Refractivity: 50.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.63
    ACD/LogD (pH 5.5): -1.40
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -3.00
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 83 Å2
    Polarizability: 19.8±0.5 10-24cm3
    Surface Tension: 61.2±3.0 dyne/cm
    Molar Volume: 152.6±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) =  0.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  361.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  131.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.03E-006  (Modified Grain method)
    Subcooled liquid VP: 7.07E-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):  2.011e+004
       log Kow used: 0.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.1855e+005 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 :   3.32E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.019E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.38  (KowWin est)
  Log Kaw used:  -12.867  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.247
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9336
   Biowin2 (Non-Linear Model)     :   0.9694
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0604  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1455  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5930
   Biowin6 (MITI Non-Linear Model):   0.6186
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0269
 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):  0.00943 Pa (7.07E-005 mm Hg)
  Log Koa (Koawin est  ): 13.247
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000318 
       Octanol/air (Koa) model:  4.34 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0114 
       Mackay model           :  0.0248 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.9855 E-12 cm3/molecule-sec
      Half-Life =     0.297 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.567 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0181 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  12.84
      Log Koc:  1.108 

 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: 0.38 (estimated)

 Volatilization from Water:
    Henry LC:  3.32E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.514E+011  hours   (1.048E+010 days)
    Half-Life from Model Lake : 2.743E+012  hours   (1.143E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  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       7.82e-008       7.13         1000       
   Water     37.8            360          1000       
   Soil      62.2            720          1000       
   Sediment  0.0706          3.24e+003    0          
     Persistence Time: 587 hr

    Click to predict properties on the Chemicalize site


    Advertisement