ChemSpider 2D Image | (4S)-4-Sulfanyl-L-proline | C5H9NO2S

(4S)-4-Sulfanyl-L-proline

  • Molecular FormulaC5H9NO2S
  • Average mass147.195 Da
  • Monoisotopic mass147.035400 Da
  • ChemSpider ID18857794

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2s,4s)-4-sulfanylpyrrolidine-2-carboxylic acid
(4S)-4-Sulfanyl-L-prolin [German] [ACD/IUPAC Name]
(4S)-4-Sulfanyl-L-proline [ACD/IUPAC Name]
(4S)-4-Sulfanyl-L-proline [French] [ACD/IUPAC Name]
171189-35-8 [RN]
L-Proline, 4-mercapto-, (4S)- [ACD/Index Name]
(2S,4S)-4-mercaptopyrrolidine-2-carboxylic acid
78854-27-0 [RN]
Cis-4-mercapto-L-proline
L-Proline, 4-mercapto-, cis- (9CI)
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.3±0.1 g/cm3
    Boiling Point: 317.9±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 61.5±6.0 kJ/mol
    Flash Point: 146.1±27.9 °C
    Index of Refraction: 1.568
    Molar Refractivity: 36.3±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: -0.51
    ACD/LogD (pH 5.5): -2.58
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.59
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 88 Å2
    Polarizability: 14.4±0.5 10-24cm3
    Surface Tension: 53.6±5.0 dyne/cm
    Molar Volume: 110.9±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) =  -2.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  379.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  253.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.69E-008  (Modified Grain method)
    Subcooled liquid VP: 2.66E-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):  5.83e+004
       log Kow used: -2.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  60241 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.81E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.887E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.28  (KowWin est)
  Log Kaw used:  -8.555  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.275
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9040
   Biowin2 (Non-Linear Model)     :   0.9353
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2629  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0642  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5530
   Biowin6 (MITI Non-Linear Model):   0.3409
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0390
 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):  0.00355 Pa (2.66E-005 mm Hg)
  Log Koa (Koawin est  ): 6.275
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000846 
       Octanol/air (Koa) model:  4.62E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0296 
       Mackay model           :  0.0634 
       Octanol/air (Koa) model:  3.7E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 129.0658 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.994 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0465 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.183
      Log Koc:  0.856 

 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: -2.28 (estimated)

 Volatilization from Water:
    Henry LC:  6.81E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.043E+007  hours   (4.346E+005 days)
    Half-Life from Model Lake : 1.138E+008  hours   (4.741E+006 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       0.00252         1.99         1000       
   Water     34.5            208          1000       
   Soil      65.4            416          1000       
   Sediment  0.0597          1.87e+003    0          
     Persistence Time: 386 hr

    Click to predict properties on the Chemicalize site


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