ChemSpider 2D Image | N-[(5S)-5-Ammonio-5-carboxypentanoyl]-L-cysteinyl-S-methyl-D-cysteine | C13H24N3O6S2

N-[(5S)-5-Ammonio-5-carboxypentanoyl]-L-cysteinyl-S-methyl-D-cysteine

  • Molecular FormulaC13H24N3O6S2
  • Average mass382.476 Da
  • Monoisotopic mass382.110107 Da
  • ChemSpider ID4449933
  • Charge - Charge

    defined stereocentres - 3 of 3 defined stereocentres


More details:






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

D-Cysteine, N-[(5S)-5-ammonio-5-carboxy-1-oxopentyl]-L-cysteinyl-S-methyl- [ACD/Index Name]
N-[(5S)-5-Ammonio-5-carboxypentanoyl]-L-cysteinyl-S-methyl-D-cystein [German] [ACD/IUPAC Name]
N-[(5S)-5-Ammonio-5-carboxypentanoyl]-L-cysteinyl-S-methyl-D-cysteine [ACD/IUPAC Name]
N-[(5S)-5-Ammonio-5-carboxypentanoyl]-L-cystéinyl-S-méthyl-D-cystéine [French] [ACD/IUPAC Name]
N-[N-[2-AMINO-6-OXO-HEXANOIC ACID-6-YL]CYSTEINYL]-S-METHYLCYSTEINE

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

Density:
Boiling Point: 767.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.6 mmHg at 25°C
Enthalpy of Vaporization: 121.5±6.0 kJ/mol
Flash Point: 417.8±32.9 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 9
#H bond donors: 6
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 0.54
ACD/LogD (pH 5.5): -3.83
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.85
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 225 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) =  -3.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  704.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  336.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.73E-017  (Modified Grain method)
    Subcooled liquid VP: 1.29E-013 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):  1055
       log Kow used: -3.28 (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
       Thiols(mercaptans)-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.16E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.775E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.28  (KowWin est)
  Log Kaw used:  -22.427  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.147
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2855
   Biowin2 (Non-Linear Model)     :   0.9954
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0014  (weeks       )
   Biowin4 (Primary Survey Model) :   4.5227  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3216
   Biowin6 (MITI Non-Linear Model):   0.0540
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1960
 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):  1.72E-011 Pa (1.29E-013 mm Hg)
  Log Koa (Koawin est  ): 19.147
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.74E+005 
       Octanol/air (Koa) model:  3.44E+006 
   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 = 143.7478 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.893 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    :  698.2
      Log Koc:  2.844 

 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: -3.28 (estimated)

 Volatilization from Water:
    Henry LC:  9.16E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.248E+021  hours   (5.202E+019 days)
    Half-Life from Model Lake : 1.362E+022  hours   (5.674E+020 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       4.3e-010        1.79         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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