ChemSpider 2D Image | (2S,2'S)-6,6'-Iminobis(2-aminohexanoic acid) | C12H25N3O4

(2S,2'S)-6,6'-Iminobis(2-aminohexanoic acid)

  • Molecular FormulaC12H25N3O4
  • Average mass275.345 Da
  • Monoisotopic mass275.184509 Da
  • ChemSpider ID147303

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2S,2'S)-6,6'-Iminobis(2-aminohexanoic acid) [ACD/IUPAC Name]
(2S,2'S)-6,6'-Iminobis(2-aminohexansäure) [German] [ACD/IUPAC Name]
Acide (2S,2'S)-6,6'-iminobis(2-aminohexanoïque) [French] [ACD/IUPAC Name]
(2S)-2-amino-6-[[(5S)-5-amino-5-carboxypentyl]amino]hexanoic acid
(2S)-2-AMINO-6-{[(5S)-5-AMINO-5-CARBOXYPENTYL]AMINO}HEXANOIC ACID
25612-46-8 [RN]
6,6'-Iminodi-L-norleucine
6167-73-3 [RN]
atoms 21 bonds 20
L-Lysine, N6-(5-amino-5-carboxypentyl)-, (S)-
More...

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

Density: 1.2±0.1 g/cm3
Boiling Point: 505.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 84.8±6.0 kJ/mol
Flash Point: 259.4±30.1 °C
Index of Refraction: 1.525
Molar Refractivity: 71.4±0.3 cm3
#H bond acceptors: 7
#H bond donors: 7
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: -1.17
ACD/LogD (pH 5.5): -5.31
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.17
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 139 Å2
Polarizability: 28.3±0.5 10-24cm3
Surface Tension: 55.0±3.0 dyne/cm
Molar Volume: 232.8±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) =  -3.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  486.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  304.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.56E-011  (Modified Grain method)
    Subcooled liquid VP: 6.18E-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):  1.243e+005
       log Kow used: -3.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.2281e+005 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 :   3.74E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.329E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.43  (KowWin est)
  Log Kaw used:  -17.816  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.386
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2233
   Biowin2 (Non-Linear Model)     :   0.9762
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3932  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.3515  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6491
   Biowin6 (MITI Non-Linear Model):   0.3162
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.6177
 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):  8.24E-006 Pa (6.18E-008 mm Hg)
  Log Koa (Koawin est  ): 14.386
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.364 
       Octanol/air (Koa) model:  59.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.929 
       Mackay model           :  0.967 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 169.1738 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.759 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.948 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1358
      Log Koc:  3.133 

 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: -3.43 (estimated)

 Volatilization from Water:
    Henry LC:  3.74E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.598E+016  hours   (1.082E+015 days)
    Half-Life from Model Lake : 2.834E+017  hours   (1.181E+016 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       4.57e-011       1.52         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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