ChemSpider 2D Image | S-Benzyl (2S)-2-amino-4-methylpentanethioate | C13H19NOS

S-Benzyl (2S)-2-amino-4-methylpentanethioate

  • Molecular FormulaC13H19NOS
  • Average mass237.361 Da
  • Monoisotopic mass237.118729 Da
  • ChemSpider ID168980

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-2-Amino-4-méthylpentanethioate de S-benzyle [French] [ACD/IUPAC Name]
Pentanethioic acid, 2-amino-4-methyl-, S-(phenylmethyl) ester, (2S)- [ACD/Index Name]
S-Benzyl (2S)-2-amino-4-methylpentanethioate [ACD/IUPAC Name]
S-Benzyl-(2S)-2-amino-4-methylpentanthioat [German] [ACD/IUPAC Name]
(2S)-2-AMINO-1-(BENZYLSULFANYL)-4-METHYLPENTAN-1-ONE
108490-54-6 [RN]
Leucine thiobenzyl ester
Leu-sbzl

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

Density: 1.1±0.1 g/cm3
Boiling Point: 337.3±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.1±3.0 kJ/mol
Flash Point: 157.8±25.9 °C
Index of Refraction: 1.552
Molar Refractivity: 70.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.56
ACD/LogD (pH 5.5): 0.64
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.47
ACD/LogD (pH 7.4): 2.21
ACD/BCF (pH 7.4): 23.98
ACD/KOC (pH 7.4): 279.02
Polar Surface Area: 68 Å2
Polarizability: 27.9±0.5 10-24cm3
Surface Tension: 42.4±3.0 dyne/cm
Molar Volume: 220.3±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) =  2.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  340.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  99.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.27E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000224 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):  3208
       log Kow used: 2.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1535.8 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.21E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.157E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.28  (KowWin est)
  Log Kaw used:  -5.882  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.162
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9165
   Biowin2 (Non-Linear Model)     :   0.9274
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7211  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5535  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0264
   Biowin6 (MITI Non-Linear Model):   0.0205
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2822
 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):  0.0299 Pa (0.000224 mm Hg)
  Log Koa (Koawin est  ): 8.162
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0001 
       Octanol/air (Koa) model:  3.56E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00362 
       Mackay model           :  0.00797 
       Octanol/air (Koa) model:  0.00284 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.5194 E-12 cm3/molecule-sec
      Half-Life =     0.196 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.354 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00579 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2169
      Log Koc:  3.336 

 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 = 1.054 (BCF = 11.32)
       log Kow used: 2.28 (estimated)

 Volatilization from Water:
    Henry LC:  3.21E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.81E+004  hours   (1171 days)
    Half-Life from Model Lake : 3.067E+005  hours   (1.278E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.61  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.51  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       0.13            4.71         1000       
   Water     22.6            900          1000       
   Soil      77.2            1.8e+003     1000       
   Sediment  0.128           8.1e+003     0          
     Persistence Time: 1.11e+003 hr

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