ChemSpider 2D Image | trimethyllysine | C9H21N2O2

trimethyllysine

  • Molecular FormulaC9H21N2O2
  • Average mass189.275 Da
  • Monoisotopic mass189.159760 Da
  • ChemSpider ID389121

  • Charge - Charge

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-2-Ammonio-6-(trimethylammonio)hexanoat [German] [ACD/IUPAC Name]
(2S)-2-Ammonio-6-(trimethylammonio)hexanoate [ACD/IUPAC Name]
(2S)-2-Ammonio-6-(triméthylammonio)hexanoate [French] [ACD/IUPAC Name]
Methanaminium, N-[(5S)-5-amino-5-carboxypentyl]-N,N-dimethyl-, inner salt, conjugate acid [ACD/Index Name]
trimethyllysine
(2S)-2-amino-6-(trimethylazaniumyl)hexanoate
(2S)-2-azaniumyl-6-(trimethylazaniumyl)hexanoate
(S)-2-amino-6-(trimethylammonio)hexanoate
(S)-2-amino-6-(trimethylammonio)hexanoic acid
(S)-5-amino-5-carboxy-N,N,N-trimethyl-1-pentanaminium
More...

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

CHEBI:17311 [DBID]
LI7 [DBID]
nchembio842-comp19 [DBID]
ZINC01529747 [DBID]
  • Miscellaneous

    • Chemical Class:

      A zwitterionic form of N(6),N(6),N(6)-trimethyl-L-lysinium cation arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3 ChEBI CHEBI:58100
      A zwitterionic form of N6,N6,N6-trimethyl-L-lysinium cation arising from tr; ansfer of a proton from the carboxy to the amino group; major species at pH 7.3 ChEBI CHEBI:58100
      An alpha-amino-acid cation that is the N(6)-trimethyl derivative of L-lysine. ChEBI CHEBI:17311
      An alpha-amino-acid cation that is the N6-trimethyl derivative of L-lysine. ChEBI CHEBI:17311

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: -4.78
ACD/LogD (pH 5.5): -5.14
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.09
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 68 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) =  -5.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  538.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  312.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.66E-012  (Modified Grain method)
    Subcooled liquid VP: 2.83E-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):  1e+006
       log Kow used: -5.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1529.3 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 :   1.98E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.134E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -5.28  (KowWin est)
  Log Kaw used:  -17.092  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.812
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8840
   Biowin2 (Non-Linear Model)     :   0.8883
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1699  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0035  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5024
   Biowin6 (MITI Non-Linear Model):   0.4608
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4618
 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):  3.77E-007 Pa (2.83E-009 mm Hg)
  Log Koa (Koawin est  ): 11.812
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.95 
       Octanol/air (Koa) model:  0.159 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.927 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.8813 E-12 cm3/molecule-sec
      Half-Life =     0.188 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.256 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  22.37
      Log Koc:  1.350 

 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: -5.28 (estimated)

 Volatilization from Water:
    Henry LC:  1.98E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.068E+015  hours   (1.695E+014 days)
    Half-Life from Model Lake : 4.438E+016  hours   (1.849E+015 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       3.62e-009       4.51         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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