ChemSpider 2D Image | (2S)-2,6-Diammoniohexanoate | C6H15N2O2

(2S)-2,6-Diammoniohexanoate

  • Molecular FormulaC6H15N2O2
  • Average mass147.195 Da
  • Monoisotopic mass147.112808 Da
  • ChemSpider ID556872
  • Charge - Charge

    defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(2S)-2,6-Diammoniohexanoat [German] [ACD/IUPAC Name]
(2S)-2,6-Diammoniohexanoate [ACD/IUPAC Name]
(2S)-2,6-Diammoniohexanoate [French] [ACD/IUPAC Name]
L-Lysine, inner salt, conjugate acid [ACD/Index Name]
6-Ammonionorleucine
DL-2,5-Diaminovaleric acid, cation
L-lysine monocation
L-lysinium
L-lysinium(1+)

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

CHEBI:32551 [DBID]
nchembio.73-comp1 [DBID]
nchembio842-comp5 [DBID]
ZINC01532522 [DBID]

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

Density:
Boiling Point: 311.5±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 60.8±6.0 kJ/mol
Flash Point: 142.2±25.1 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 4
#H bond donors: 5
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: -1.04
ACD/LogD (pH 5.5): -4.76
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.73
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 95 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) =  -4.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  507.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  308.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.22E-011  (Modified Grain method)
    Subcooled liquid VP: 1.8E-008 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: -4.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10942 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 :   3.33E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.363E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.92  (KowWin est)
  Log Kaw used:  -17.866  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.946
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9040
   Biowin2 (Non-Linear Model)     :   0.9353
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2629  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0642  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6264
   Biowin6 (MITI Non-Linear Model):   0.7310
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7006
 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):  2.4E-006 Pa (1.8E-008 mm Hg)
  Log Koa (Koawin est  ): 12.946
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.25 
       Octanol/air (Koa) model:  2.17 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.978 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.0869 E-12 cm3/molecule-sec
      Half-Life =     0.201 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.418 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  12.96
      Log Koc:  1.113 

 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: -4.92 (estimated)

 Volatilization from Water:
    Henry LC:  3.33E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.133E+016  hours   (8.888E+014 days)
    Half-Life from Model Lake : 2.327E+017  hours   (9.696E+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       1.39e-010       4.84         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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