ChemSpider 2D Image | N~6~-[(2R)-1-{[(1R)-1-Carboxy-2-propen-1-yl]amino}-1-oxo-3-sulfanyl-2-propanyl]-6-oxo-L-lysine | C13H21N3O6S

N6-[(2R)-1-{[(1R)-1-Carboxy-2-propen-1-yl]amino}-1-oxo-3-sulfanyl-2-propanyl]-6-oxo-L-lysine

  • Molecular FormulaC13H21N3O6S
  • Average mass347.387 Da
  • Monoisotopic mass347.115112 Da
  • ChemSpider ID4911105

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

L-Lysine, N6-[(1R)-2-[[(1R)-1-carboxy-2-propen-1-yl]amino]-1-(mercaptomethyl)-2-oxoethyl]-6-oxo- [ACD/Index Name]
N6-[(2R)-1-{[(1R)-1-Carboxy-2-propen-1-yl]amino}-1-oxo-3-sulfanyl-2-propanyl]-6-oxo-L-lysin [German] [ACD/IUPAC Name]
N6-[(2R)-1-{[(1R)-1-Carboxy-2-propen-1-yl]amino}-1-oxo-3-sulfanyl-2-propanyl]-6-oxo-L-lysine [ACD/IUPAC Name]
N6-[(2R)-1-{[(1R)-1-Carboxy-2-propén-1-yl]amino}-1-oxo-3-sulfanyl-2-propanyl]-6-oxo-L-lysine [French] [ACD/IUPAC Name]
AHI
ASV
DESCARBOXY-NOR-N(ω)-HYDROXY-L-ARGININE
δ-(L-α-AMINOADIPOYL)-L-CYSTEINYL-D-VINYLGLYCINE

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

Density: 1.3±0.1 g/cm3
Boiling Point: 741.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.3 mmHg at 25°C
Enthalpy of Vaporization: 117.6±6.0 kJ/mol
Flash Point: 401.9±32.9 °C
Index of Refraction: 1.562
Molar Refractivity: 83.7±0.3 cm3
#H bond acceptors: 9
#H bond donors: 6
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 0.33
ACD/LogD (pH 5.5): -4.00
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.02
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 198 Å2
Polarizability: 33.2±0.5 10-24cm3
Surface Tension: 60.8±3.0 dyne/cm
Molar Volume: 258.2±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) =  -4.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  670.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  331.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.53E-016  (Modified Grain method)
    Subcooled liquid VP: 1.05E-012 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):  9280
       log Kow used: -4.14 (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 :   8.49E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.739E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.14  (KowWin est)
  Log Kaw used:  -20.460  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.320
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3017
   Biowin2 (Non-Linear Model)     :   0.9971
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0767  (weeks       )
   Biowin4 (Primary Survey Model) :   4.5718  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3917
   Biowin6 (MITI Non-Linear Model):   0.0960
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3630
 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):  1.4E-010 Pa (1.05E-012 mm Hg)
  Log Koa (Koawin est  ): 16.320
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.14E+004 
       Octanol/air (Koa) model:  5.13E+003 
   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 = 156.9541 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.818 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   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    :  378.5
      Log Koc:  2.578 

 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: -4.14 (estimated)

 Volatilization from Water:
    Henry LC:  8.49E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.285E+019  hours   (5.356E+017 days)
    Half-Life from Model Lake : 1.402E+020  hours   (5.842E+018 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       4.72e-009       1.53         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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