ChemSpider 2D Image | N-[(2S)-2-Benzyl-3-sulfanylpropanoyl]glycine | C12H15NO3S

N-[(2S)-2-Benzyl-3-sulfanylpropanoyl]glycine

  • Molecular FormulaC12H15NO3S
  • Average mass253.317 Da
  • Monoisotopic mass253.077271 Da
  • ChemSpider ID3571959

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

Glycine, N-[(2S)-3-mercapto-1-oxo-2-(phenylmethyl)propyl]- [ACD/Index Name]
N-[(2S)-2-Benzyl-3-sulfanylpropanoyl]glycin [German] [ACD/IUPAC Name]
N-[(2S)-2-Benzyl-3-sulfanylpropanoyl]glycine [ACD/IUPAC Name]
N-[(2S)-2-Benzyl-3-sulfanylpropanoyl]glycine [French] [ACD/IUPAC Name]
(2-MERCAPTOMETHYL-3-PHENYL-PROPIONYL)-GLYCINE
2-[(2S)-2-benzyl-3-sulfanylpropanamido]acetic acid
2-[[(2R)-2-(benzyl)-3-mercapto-propanoyl]amino]acetic acid
2-[[(2R)-2-(mercaptomethyl)-1-oxo-3-phenylpropyl]amino]acetic acid
2-[[(2R)-2-(phenylmethyl)-3-sulfanylpropanoyl]amino]acetic acid
2-[[(2R)-2-(phenylmethyl)-3-sulfanyl-propanoyl]amino]acetic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

B79L7B5X3Z [DBID]
Lopac-T-6031 [DBID]
NCGC00016033-01 [DBID]
NCGC00016933-01 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 524.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 84.0±3.0 kJ/mol
Flash Point: 270.7±30.1 °C
Index of Refraction: 1.577
Molar Refractivity: 67.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.37
ACD/LogD (pH 5.5): -1.00
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.32
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 105 Å2
Polarizability: 26.7±0.5 10-24cm3
Surface Tension: 52.5±3.0 dyne/cm
Molar Volume: 203.3±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) =  1.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  456.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.98E-009  (Modified Grain method)
    Subcooled liquid VP: 3.4E-007 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):  1103
       log Kow used: 1.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9565.4 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 :   1.84E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.807E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.54  (KowWin est)
  Log Kaw used:  -12.124  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.664
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0925
   Biowin2 (Non-Linear Model)     :   0.9941
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8969  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0096  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2999
   Biowin6 (MITI Non-Linear Model):   0.1778
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0396
 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):  4.53E-005 Pa (3.4E-007 mm Hg)
  Log Koa (Koawin est  ): 13.664
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0662 
       Octanol/air (Koa) model:  11.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.705 
       Mackay model           :  0.841 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  80.4933 E-12 cm3/molecule-sec
      Half-Life =     0.133 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.595 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.773 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  181.9
      Log Koc:  2.260 

 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: 1.54 (estimated)

 Volatilization from Water:
    Henry LC:  1.84E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.064E+010  hours   (2.11E+009 days)
    Half-Life from Model Lake : 5.525E+011  hours   (2.302E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  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       1.66e-006       3.19         1000       
   Water     28.6            360          1000       
   Soil      71.3            720          1000       
   Sediment  0.0694          3.24e+003    0          
     Persistence Time: 656 hr

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