ChemSpider 2D Image | (3xi)-2-Ammonio-2,4,5,6-tetradeoxy-6-(trimethylammonio)-L-glycero-hexonate | C9H21N2O3

(3ξ)-2-Ammonio-2,4,5,6-tetradeoxy-6-(trimethylammonio)-L-glycero-hexonate

  • Molecular FormulaC9H21N2O3
  • Average mass205.274 Da
  • Monoisotopic mass205.154663 Da
  • ChemSpider ID388565
  • Charge - Charge

    defined stereocentres - 1 of 2 defined stereocentres


More details:






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

(3ξ)-2-Ammonio-2,4,5,6-tetradeoxy-6-(trimethylammonio)-L-glycero-hexonate [ACD/IUPAC Name]
(3ξ)-2-Ammonio-2,4,5,6-tetradesoxy-6-(trimethylammonio)-L-glycero-hexonat [German] [ACD/IUPAC Name]
(3ξ)-2-Ammonio-2,4,5,6-tétradésoxy-6-(triméthylammonio)-L-glycéro-hexonate [French] [ACD/IUPAC Name]
L-Norleucine, 3-hydroxy-6-(trimethylammonio)-, inner salt, conjugate acid [ACD/Index Name]
(2S)-2-azaniumyl-3-hydroxy-6-(trimethylazaniumyl)hexanoate
[(5S)-5-amino-5-carboxy-4-hydroxypentyl]trimethylazanium
3-hydroxy-N(6),N(6),N(6)-trimethyl-L-lysine
3-hydroxy-N(6),N(6),N(6)-trimethyl-L-lysine zwitterion
3-hydroxy-N(6),N(6),N(6)-trimethyl-L-lysin-N(6)-ium
3-Hydroxy-N(6),N(6),N(6)-trimethyllysine
More...

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

C01259 [DBID]
CHEBI:15786 [DBID]
  • Miscellaneous
    • Chemical Class:

      A proton-exchange tautomer of 3-hydroxy-N6,N6,N6-trimethyl-L-ly; sine having an anionic carboxy group and a protonated amino group. ChEBI CHEBI:57515
      The 3-hydroxy derivative of N6,N6,N6-trimethyl-L-lysine ChEBI CHEBI:15786

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: -5.57
ACD/LogD (pH 5.5): -5.81
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.75
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 88 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) =  -5.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  571.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  317.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.9E-016  (Modified Grain method)
    Subcooled liquid VP: 1.15E-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):  1e+006
       log Kow used: -5.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3244.1 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 :   7.24E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.594E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -5.82  (KowWin est)
  Log Kaw used:  -21.529  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.709
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0351
   Biowin2 (Non-Linear Model)     :   0.9509
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2945  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1099  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5159
   Biowin6 (MITI Non-Linear Model):   0.4641
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4028
 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):  1.53E-010 Pa (1.15E-012 mm Hg)
  Log Koa (Koawin est  ): 15.709
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.96E+004 
       Octanol/air (Koa) model:  1.26E+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 =  65.8809 E-12 cm3/molecule-sec
      Half-Life =     0.162 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.948 Hrs
   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    :  10
      Log Koc:  1.000 

 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: -5.82 (estimated)

 Volatilization from Water:
    Henry LC:  7.24E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.159E+020  hours   (4.828E+018 days)
    Half-Life from Model Lake : 1.264E+021  hours   (5.267E+019 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       4.99e-010       3.9          1000       
   Water     34.5            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr




                    

Click to predict properties on the Chemicalize site






Advertisement