ChemSpider 2D Image | (2S)-6-[(E)-(1-Aminoethylidene)ammonio]-2-ammoniohexanoate | C8H18N3O2

(2S)-6-[(E)-(1-Aminoethylidene)ammonio]-2-ammoniohexanoate

  • Molecular FormulaC8H18N3O2
  • Average mass188.247 Da
  • Monoisotopic mass188.139359 Da
  • ChemSpider ID5408789

  • Charge - Charge

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-6-[(E)-(1-Aminoethyliden)ammonio]-2-ammoniohexanoat [German] [ACD/IUPAC Name]
(2S)-6-[(E)-(1-Aminoethylidene)ammonio]-2-ammoniohexanoate [ACD/IUPAC Name]
(2S)-6-[(E)-(1-Aminoéthylidène)ammonio]-2-ammoniohexanoate [French] [ACD/IUPAC Name]
1,5-Pentanediaminium, N5-[(1E)-1-aminoethylidene]-1-carboxy-, inner salt, (1S)- [ACD/Index Name]
150403-89-7 [RN]
N6-1-Iminoethyl-L-lysine

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

nchembio842-comp14 [DBID]
ZINC03804508 [DBID]

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

Density:
Boiling Point: 369.0±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 67.6±6.0 kJ/mol
Flash Point: 177.0±30.7 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 5
#H bond donors: 5
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: -0.85
ACD/LogD (pH 5.5): -4.19
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.17
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 108 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) =  -5.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  615.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.6E-014  (Modified Grain method)
    Subcooled liquid VP: 2.94E-011 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: -5.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  41991 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.84E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.644E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -5.88  (KowWin est)
  Log Kaw used:  -20.124  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.244
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7301
   Biowin2 (Non-Linear Model)     :   0.7240
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1455  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9603  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4684
   Biowin6 (MITI Non-Linear Model):   0.5223
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4437
 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):  3.92E-009 Pa (2.94E-011 mm Hg)
  Log Koa (Koawin est  ): 14.244
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  765 
       Octanol/air (Koa) model:  43.1 
   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 =  53.2542 E-12 cm3/molecule-sec
      Half-Life =     0.201 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.410 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    :  68.18
      Log Koc:  1.834 

 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: -5.88 (estimated)

 Volatilization from Water:
    Henry LC:  1.84E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.377E+018  hours   (1.824E+017 days)
    Half-Life from Model Lake : 4.775E+019  hours   (1.99E+018 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       2.42e-010       4.82         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

Click to predict properties on the Chemicalize site


Advertisement