ChemSpider 2D Image | 3-({1-[(Carboxymethyl)amino]-1-oxo-2-propanyl}disulfanyl)-L-alanine | C8H14N2O5S2

3-({1-[(Carboxymethyl)amino]-1-oxo-2-propanyl}disulfanyl)-L-alanine

  • Molecular FormulaC8H14N2O5S2
  • Average mass282.337 Da
  • Monoisotopic mass282.034424 Da
  • ChemSpider ID169908

  • defined stereocentres - 1 of 2 defined stereocentres

More details:

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

3-({1-[(Carboxymethyl)amino]-1-oxo-2-propanyl}disulfanyl)-L-alanin [German] [ACD/IUPAC Name]
3-({1-[(Carboxymethyl)amino]-1-oxo-2-propanyl}disulfanyl)-L-alanine [ACD/IUPAC Name]
3-({1-[(Carboxyméthyl)amino]-1-oxo-2-propanyl}disulfanyl)-L-alanine [French] [ACD/IUPAC Name]
L-Alanine, 3-[[2-[(carboxymethyl)amino]-1-methyl-2-oxoethyl]dithio]- [ACD/Index Name]
(2R)-2-Amino-3-((1-((carboxymethyl)amino)-1-oxopropan-2-yl)disulfanyl)propanoic acid
(2R)-2-amino-3-[1-(carboxymethylamino)-1-oxopropan-2-yl]disulfanylpropanoic acid
(2R)-2-AMINO-3-{[1-(CARBOXYMETHYLCARBAMOYL)ETHYL]DISULFANYL}PROPANOIC ACID
77591-18-5 [RN]
L-Alanine, 3-((2-((carboxymethyl)amino)-1-methyl-2-oxoethyl)dithio)-
L-Alanine,3-[[2-[(carboxymethyl)amino]-1-methyl-2-oxoethyl]dithio]- (9CI)
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 589.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.6 mmHg at 25°C
Enthalpy of Vaporization: 96.1±6.0 kJ/mol
Flash Point: 310.1±30.1 °C
Index of Refraction: 1.611
Molar Refractivity: 65.3±0.3 cm3
#H bond acceptors: 7
#H bond donors: 5
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 0.66
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): -4.09
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 180 Å2
Polarizability: 25.9±0.5 10-24cm3
Surface Tension: 74.2±3.0 dyne/cm
Molar Volume: 188.1±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) =  -3.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  549.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  314.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.22E-013  (Modified Grain method)
    Subcooled liquid VP: 1.46E-009 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):  1.603e+004
       log Kow used: -3.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.1306e+005 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 :   1.61E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.905E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.97  (KowWin est)
  Log Kaw used:  -19.182  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.212
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1225
   Biowin2 (Non-Linear Model)     :   0.9835
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2747  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.4603  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3923
   Biowin6 (MITI Non-Linear Model):   0.1115
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4598
 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):  1.95E-007 Pa (1.46E-009 mm Hg)
  Log Koa (Koawin est  ): 15.212
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  15.4 
       Octanol/air (Koa) model:  400 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 292.8960 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.293 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  95.92
      Log Koc:  1.982 

 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: -3.97 (estimated)

 Volatilization from Water:
    Henry LC:  1.61E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.11E+017  hours   (2.546E+016 days)
    Half-Life from Model Lake : 6.666E+018  hours   (2.777E+017 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       8.57e-011       0.876        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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