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ChemSpider 2D Image | L-Ethionine | C6H13NO2S

L-Ethionine

  • Molecular FormulaC6H13NO2S
  • Average mass163.238 Da
  • Monoisotopic mass163.066696 Da
  • ChemSpider ID23916

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

Featured data source
The Merck Index Online

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

L-Ethionine
(+)-ethionine
(+)-S-ethyl-L-homocysteine
(±)-ETHIONINE
(2S)-2-amino-4-(ethylsulfanyl)butanoic acid
(L)-Ethionine
(S)-2-amino-4-(ethylthio)butanoic acid
13073-35-3 [RN]
235-966-4 [EINECS]
a-Amino-g-(ethylmercapto)butyric Acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 1722528 [DBID]
C11227 [DBID]
CCRIS 289 [DBID]
E1260_SIGMA [DBID]
HSDB 5080 [DBID]
NCGC00014018 [DBID]
NCIStruc1_000100 [DBID]
NCIStruc2_000170 [DBID]
NSC 82393 [DBID]
NSC 97927 [DBID]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 310.4±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 60.6±6.0 kJ/mol
    Flash Point: 141.5±26.5 °C
    Index of Refraction: 1.524
    Molar Refractivity: 42.9±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 0.90
    ACD/LogD (pH 5.5): -1.62
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.63
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 89 Å2
    Polarizability: 17.0±0.5 10-24cm3
    Surface Tension: 48.3±3.0 dyne/cm
    Molar Volume: 140.2±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) =  -1.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  376.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.02E-007  (Modified Grain method)
    MP  (exp database):  195 deg C
    Subcooled liquid VP: 3.08E-005 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):  2.463e+004
       log Kow used: -1.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15868 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 :   2.81E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.378E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.92  (KowWin est)
  Log Kaw used:  -8.940  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.020
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8964
   Biowin2 (Non-Linear Model)     :   0.9201
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2275  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0411  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5389
   Biowin6 (MITI Non-Linear Model):   0.4679
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0327
 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):  0.00411 Pa (3.08E-005 mm Hg)
  Log Koa (Koawin est  ): 7.020
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000731 
       Octanol/air (Koa) model:  2.57E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0257 
       Mackay model           :  0.0552 
       Octanol/air (Koa) model:  0.000206 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.6901 E-12 cm3/molecule-sec
      Half-Life =     0.185 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.225 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0405 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  17.26
      Log Koc:  1.237 

 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: -1.92 (estimated)

 Volatilization from Water:
    Henry LC:  2.81E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.662E+007  hours   (1.109E+006 days)
    Half-Life from Model Lake : 2.904E+008  hours   (1.21E+007 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       0.000673        4.45         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0714          3.24e+003    0          
     Persistence Time: 578 hr

    Click to predict properties on the Chemicalize site


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