ChemSpider 2D Image | (2R)-2-Amino-6-{4-[(2S)-2-amino-2-carboxyethyl]-3-[(3S)-3-amino-3-carboxypropyl]-5-hydroxy-1-pyridiniumyl}hexanoate | C18H28N4O7

(2R)-2-Amino-6-{4-[(2S)-2-amino-2-carboxyethyl]-3-[(3S)-3-amino-3-carboxypropyl]-5-hydroxy-1-pyridiniumyl}hexanoate

  • Molecular FormulaC18H28N4O7
  • Average mass412.438 Da
  • Monoisotopic mass412.195801 Da
  • ChemSpider ID94801
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(2R)-2-Amino-6-{4-[(2S)-2-amino-2-carboxyethyl]-3-[(3S)-3-amino-3-carboxypropyl]-5-hydroxy-1-pyridiniumyl}hexanoat [German] [ACD/IUPAC Name]
(2R)-2-Amino-6-{4-[(2S)-2-amino-2-carboxyethyl]-3-[(3S)-3-amino-3-carboxypropyl]-5-hydroxy-1-pyridiniumyl}hexanoate [ACD/IUPAC Name]
(2R)-2-Amino-6-{4-[(2S)-2-amino-2-carboxyéthyl]-3-[(3S)-3-amino-3-carboxypropyl]-5-hydroxy-1-pyridiniumyl}hexanoate [French] [ACD/IUPAC Name]
D-Norleucine, 6-[4-[(2S)-2-amino-2-carboxyethyl]-3-[(3S)-3-amino-3-carboxypropyl]-5-hydroxypyridinio]-, inner salt [ACD/Index Name]
(2r)-2-amino-6-{4-[(2s)-2-amino-2-carboxyethyl]-3-[(3s)-3-amino-3-carboxypropyl]-5-hydroxypyridinium-1-yl}hexanoate
83462-55-9 [RN]
deoxypyridinoline
Lysylpyridinoline
Pyridinium, 4-((2S)-2-amino-2-carboxyethyl)-1-((5S)-5-amino-5-carboxypentyl)-3-((3S)-3-amino-3-carboxypropyl)-5-hydroxy-, inner salt
Pyridinium, 4-(2-amino-2-carboxyethyl)-1-(5-amino-5-carboxypentyl)-3-(3-amino-3-carboxypropyl)-5-hydroxy-, hydroxide, inner salt, stereoisomer

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 11
#H bond donors: 10
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 2
ACD/LogP: -5.01
ACD/LogD (pH 5.5): -4.97
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.94
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 217 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) =  -4.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  693.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  335.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.55E-018  (Modified Grain method)
    Subcooled liquid VP: 1.18E-014 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):  6.52e+004
       log Kow used: -4.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  49229 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines-acid
       Phenols-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.93E-031  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.962E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.08  (KowWin est)
  Log Kaw used:  -28.696  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.616
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4554
   Biowin2 (Non-Linear Model)     :   0.9886
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3593  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.4404  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1898
   Biowin6 (MITI Non-Linear Model):   0.0106
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2070
 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):  1.57E-012 Pa (1.18E-014 mm Hg)
  Log Koa (Koawin est  ): 24.616
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.91E+006 
       Octanol/air (Koa) model:  1.01E+012 
   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 = 142.8751 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.898 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  4.895E+005
      Log Koc:  5.690 

 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: -4.08 (estimated)

 Volatilization from Water:
    Henry LC:  4.93E-031 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.415E+027  hours   (1.006E+026 days)
    Half-Life from Model Lake : 2.634E+028  hours   (1.098E+027 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       3.76e-015       1.8          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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