ChemSpider 2D Image | Glycine, L-cysteinyl-, disulfide with L-cysteine | C8H15N3O5S2

Glycine, L-cysteinyl-, disulfide with L-cysteine

  • Molecular FormulaC8H15N3O5S2
  • Average mass297.352 Da
  • Monoisotopic mass297.045319 Da
  • ChemSpider ID150748

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2R)-2-Amino-3-({(2R)-2-amino-3-[(carboxymethyl)amino]-3-oxopropyl}disulfanyl)propanoic acid [ACD/IUPAC Name]
(2R)-2-Amino-3-({(2R)-2-amino-3-[(carboxymethyl)amino]-3-oxopropyl}disulfanyl)propansäure [German] [ACD/IUPAC Name]
Acide (2R)-2-amino-3-({(2R)-2-amino-3-[(carboxyméthyl)amino]-3-oxopropyl}disulfanyl)propanoïque [French] [ACD/IUPAC Name]
Glycine, L-cysteinyl-, disulfide with L-cysteine
(2R)-2-AMINO-3-{[(2R)-2-AMINO-2-(CARBOXYMETHYLCARBAMOYL)ETHYL]DISULFANYL}PROPANOIC ACID
Cystinyl-gly
Cystinylglycine
Gly, N-(3-((2-amino-2-carboxyethyl)dithio)-ala)-,(R)-
Glycine, L-cysteinyl-, (1-1')-disulfide with L-cysteine
Glycine, N-(3-((2-amino-2-carboxyethyl)dithio)-L-alanyl)-, (R)-

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

6EWB1CV9U2 [DBID]

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

Density: 1.5±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: 338.8±31.5 °C
Index of Refraction: 1.637
Molar Refractivity: 68.8±0.3 cm3
#H bond acceptors: 8
#H bond donors: 7
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 0.40
ACD/LogD (pH 5.5): -3.76
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.59
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 206 Å2
Polarizability: 27.3±0.5 10-24cm3
Surface Tension: 84.3±3.0 dyne/cm
Molar Volume: 191.8±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) =  -5.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  580.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  318.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.16E-013  (Modified Grain method)
    Subcooled liquid VP: 2.35E-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):  1.078e+005
       log Kow used: -5.04 (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 :   3.31E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.210E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -5.04  (KowWin est)
  Log Kaw used:  -21.869  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.829
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2692
   Biowin2 (Non-Linear Model)     :   0.9932
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2660  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.4819  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4300
   Biowin6 (MITI Non-Linear Model):   0.0844
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7426
 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):  3.13E-008 Pa (2.35E-010 mm Hg)
  Log Koa (Koawin est  ): 16.829
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  95.7 
       Octanol/air (Koa) model:  1.66E+004 
   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 = 347.0726 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.189 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  132.9
      Log Koc:  2.124 

 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: -5.04 (estimated)

 Volatilization from Water:
    Henry LC:  3.31E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.05E+020  hours   (1.271E+019 days)
    Half-Life from Model Lake : 3.327E+021  hours   (1.386E+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       1.13e-012       0.74         1000       
   Water     34.5            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr

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