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ChemSpider 2D Image | (2S)-1-[(2S)-2-Methyl-3-sulfanylpropanoyl]-2-pyrrolidinecarboxylate | C9H14NO3S

(2S)-1-[(2S)-2-Methyl-3-sulfanylpropanoyl]-2-pyrrolidinecarboxylate

  • Molecular FormulaC9H14NO3S
  • Average mass216.278 Da
  • Monoisotopic mass216.069992 Da
  • ChemSpider ID10033678
  • Charge - Charge

    defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(2S)-1-[(2S)-2-Methyl-3-sulfanylpropanoyl]-2-pyrrolidincarboxylat [German] [ACD/IUPAC Name]
(2S)-1-[(2S)-2-Methyl-3-sulfanylpropanoyl]-2-pyrrolidinecarboxylate [ACD/IUPAC Name]
(2S)-1-[(2S)-2-Méthyl-3-sulfanylpropanoyl]-2-pyrrolidinecarboxylate [French] [ACD/IUPAC Name]
L-Proline, 1-[(2S)-3-mercapto-2-methyl-1-oxopropyl]-, ion(1-) [ACD/Index Name]
62571-86-2 [RN]

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

ZINC00057001 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density:
Boiling Point: 427.0±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 74.8±6.0 kJ/mol
Flash Point: 212.1±27.3 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.27
ACD/LogD (pH 5.5): -1.23
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.83
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 99 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.84
    Log Kow (Exper. database match) =  0.34
       Exper. Ref:  Ranadive,SA et al. (1992)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  369.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  133.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.25E-006  (Modified Grain method)
    MP  (exp database):  106 deg C
    Subcooled liquid VP: 4.5E-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):  1.823e+004
       log Kow used: 0.34 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5621e+005 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 :   3.89E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.137E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.34  (exp database)
  Log Kaw used:  -10.799  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.139
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9269
   Biowin2 (Non-Linear Model)     :   0.9629
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0294  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1252  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4443
   Biowin6 (MITI Non-Linear Model):   0.3106
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0850
 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):  0.006 Pa (4.5E-005 mm Hg)
  Log Koa (Koawin est  ): 11.139
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0005 
       Octanol/air (Koa) model:  0.0338 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0177 
       Mackay model           :  0.0385 
       Octanol/air (Koa) model:  0.73 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  88.2716 E-12 cm3/molecule-sec
      Half-Life =     0.121 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.454 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0281 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  20.35
      Log Koc:  1.309 

 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: 0.34 (expkow database)

 Volatilization from Water:
    Henry LC:  3.89E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.219E+009  hours   (9.244E+007 days)
    Half-Life from Model Lake :  2.42E+010  hours   (1.008E+009 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       9.14e-006       2.91         1000       
   Water     37.9            360          1000       
   Soil      62.1            720          1000       
   Sediment  0.0707          3.24e+003    0          
     Persistence Time: 586 hr




                    

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