ChemSpider 2D Image | (2S,5R,2'S,5'R)-6,6'-Iminobis(2-amino-5-hydroxyhexanoic acid) | C12H25N3O6

(2S,5R,2'S,5'R)-6,6'-Iminobis(2-amino-5-hydroxyhexanoic acid)

  • Molecular FormulaC12H25N3O6
  • Average mass307.343 Da
  • Monoisotopic mass307.174347 Da
  • ChemSpider ID9884030

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(2S,5R,2'S,5'R)-6,6'-Iminobis(2-amino-5-hydroxyhexanoic acid) [ACD/IUPAC Name]
(2S,5R,2'S,5'R)-6,6'-Iminobis(2-amino-5-hydroxyhexansäure) [German] [ACD/IUPAC Name]
Acide (2S,5R,2'S,5'R)-6,6'-iminobis(2-amino-5-hydroxyhexanoïque) [French] [ACD/IUPAC Name]
(2S,2'S,5R,5'R)-6,6'-azanediylbis(2-amino-5-hydroxyhexanoic acid)
(2S,5R)-2-amino-6-[[(2R,5S)-5-amino-5-carboxy-2-hydroxypentyl]amino]-5-hydroxyhexanoic acid
(2S,5S,2?S,5?S)-Dihydroxylysinonorleucine
(5R,5???R)-Dihydroxy Lysinonorleucine
(5r,5’r)-dihydroxy lysinonorleucine
(5R,5'R)-Dihydroxy Lysinonorleucine
(5S,5?S)-Hydroxylysinohydroxynorleucine
More...

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 640.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±4.3 mmHg at 25°C
    Enthalpy of Vaporization: 108.3±6.0 kJ/mol
    Flash Point: 341.0±31.5 °C
    Index of Refraction: 1.564
    Molar Refractivity: 74.3±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 9
    #Freely Rotating Bonds: 12
    #Rule of 5 Violations: 1
    ACD/LogP: -2.47
    ACD/LogD (pH 5.5): -6.66
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -6.32
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 179 Å2
    Polarizability: 29.5±0.5 10-24cm3
    Surface Tension: 70.5±3.0 dyne/cm
    Molar Volume: 228.6±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) =  -5.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  551.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  314.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.56E-016  (Modified Grain method)
    Subcooled liquid VP: 1.35E-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: -5.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 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 :   5.00E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.057E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -5.11  (KowWin est)
  Log Kaw used:  -23.689  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.579
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5256
   Biowin2 (Non-Linear Model)     :   0.9959
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.6424  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.5642  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6760
   Biowin6 (MITI Non-Linear Model):   0.3218
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.4996
 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):  1.8E-010 Pa (1.35E-012 mm Hg)
  Log Koa (Koawin est  ): 18.579
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.67E+004 
       Octanol/air (Koa) model:  9.31E+005 
   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 = 187.1729 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.686 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: -5.11 (estimated)

 Volatilization from Water:
    Henry LC:  5E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.053E+022  hours   (8.554E+020 days)
    Half-Life from Model Lake : 2.239E+023  hours   (9.331E+021 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       2.88e-012       1.37         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


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