ChemSpider 2D Image | S-(Carboxymethyl)-L-cysteinyl-L-lysine | C11H21N3O5S

S-(Carboxymethyl)-L-cysteinyl-L-lysine

  • Molecular FormulaC11H21N3O5S
  • Average mass307.366 Da
  • Monoisotopic mass307.120178 Da
  • ChemSpider ID118269
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

L-Lysine, S-(carboxymethyl)-L-cysteinyl- [ACD/Index Name]
S-(Carboxymethyl)-L-cysteinyl-L-lysin [German] [ACD/IUPAC Name]
S-(Carboxymethyl)-L-cysteinyl-L-lysine [ACD/IUPAC Name]
S-(Carboxyméthyl)-L-cystéinyl-L-lysine [French] [ACD/IUPAC Name]
(2S)-6-AMINO-2-[(2R)-2-AMINO-3-[(CARBOXYMETHYL)SULFANYL]PROPANAMIDO]HEXANOIC ACID
(2S)-6-amino-2-[[(2R)-2-amino-3-(carboxymethylsulfanyl)propanoyl]amino]hexanoic acid
82951-55-1 [RN]
Carbocysteine-lysine
L-Lysine, N2-(S-(carboxymethyl)-L-cysteinyl)-
S-Carboxymethylcysteine-lys
More...

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

Density: 1.4±0.1 g/cm3
Boiling Point: 636.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.0 mmHg at 25°C
Enthalpy of Vaporization: 102.6±6.0 kJ/mol
Flash Point: 338.7±31.5 °C
Index of Refraction: 1.571
Molar Refractivity: 74.7±0.3 cm3
#H bond acceptors: 8
#H bond donors: 7
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: -0.56
ACD/LogD (pH 5.5): -3.62
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.10
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 181 Å2
Polarizability: 29.6±0.5 10-24cm3
Surface Tension: 66.7±3.0 dyne/cm
Molar Volume: 227.4±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) =  -2.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  582.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  318.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.05E-013  (Modified Grain method)
    Subcooled liquid VP: 2.14E-010 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):  7.455e+004
       log Kow used: -2.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.52E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.696E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.50  (KowWin est)
  Log Kaw used:  -22.987  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.487
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2644
   Biowin2 (Non-Linear Model)     :   0.9922
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2438  (weeks       )
   Biowin4 (Primary Survey Model) :   4.4674  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5484
   Biowin6 (MITI Non-Linear Model):   0.2003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8206
 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):  2.85E-008 Pa (2.14E-010 mm Hg)
  Log Koa (Koawin est  ): 20.487
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  105 
       Octanol/air (Koa) model:  7.53E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 123.0207 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.043 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  473.7
      Log Koc:  2.675 

 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: -2.50 (estimated)

 Volatilization from Water:
    Henry LC:  2.52E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.073E+021  hours   (1.697E+020 days)
    Half-Life from Model Lake : 4.444E+022  hours   (1.851E+021 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       6.3e-014        2.09         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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