ChemSpider 2D Image | (2S)-[(1S,3S,4S,5R,8R)-2,4,5,8-Tetrahydroxy-7-oxa-2-azabicyclo[3.2.1]oct-3-yl](L-tyrosylamino)acetic acid | C17H23N3O9

(2S)-[(1S,3S,4S,5R,8R)-2,4,5,8-Tetrahydroxy-7-oxa-2-azabicyclo[3.2.1]oct-3-yl](L-tyrosylamino)acetic acid

  • Molecular FormulaC17H23N3O9
  • Average mass413.379 Da
  • Monoisotopic mass413.143433 Da
  • ChemSpider ID8891994

  • defined stereocentres - 6 of 7 defined stereocentres

More details:

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

(2S)-[(1S,3S,4S,5R,8R)-2,4,5,8-Tetrahydroxy-7-oxa-2-azabicyclo[3.2.1]oct-3-yl](L-tyrosylamino)acetic acid [ACD/IUPAC Name]
(2S)-[(1S,3S,4S,5R,8R)-2,4,5,8-Tetrahydroxy-7-oxa-2-azabicyclo[3.2.1]oct-3-yl](L-tyrosylamino)essigsäure [German] [ACD/IUPAC Name]
7-Oxa-2-azabicyclo[3.2.1]octane-3-acetic acid, α-[[(2S)-2-amino-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-2,4,5,8-tetrahydroxy-, (αS,1S,3S,4S,5R,8R)- [ACD/Index Name]
Acide (2S)-[(1S,3S,4S,5R,8R)-2,4,5,8-tétrahydroxy-7-oxa-2-azabicyclo[3.2.1]oct-3-yl](L-tyrosylamino)acétique [French] [ACD/IUPAC Name]

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

SB-219383 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 848.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 129.2±3.0 kJ/mol
Flash Point: 467.0±34.3 °C
Index of Refraction: 1.739
Molar Refractivity: 95.3±0.3 cm3
#H bond acceptors: 12
#H bond donors: 9
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: -0.76
ACD/LogD (pH 5.5): -3.96
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.13
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 206 Å2
Polarizability: 37.8±0.5 10-24cm3
Surface Tension: 121.0±3.0 dyne/cm
Molar Volume: 236.6±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) =  -3.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  784.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  348.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.61E-025  (Modified Grain method)
    Subcooled liquid VP: 3.25E-021 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):  6.185e+005
       log Kow used: -3.65 (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
       Phenols-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.28E-035  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.813E-031 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.65  (KowWin est)
  Log Kaw used:  -32.873  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  29.223
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9441
   Biowin2 (Non-Linear Model)     :   0.5378
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7012  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9525  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2243
   Biowin6 (MITI Non-Linear Model):   0.0066
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4104
 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):  4.33E-019 Pa (3.25E-021 mm Hg)
  Log Koa (Koawin est  ): 29.223
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.92E+012 
       Octanol/air (Koa) model:  4.1E+016 
   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 = 281.6429 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.344 Min
   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    :  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: -3.65 (estimated)

 Volatilization from Water:
    Henry LC:  3.28E-035 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.629E+031  hours   (1.512E+030 days)
    Half-Life from Model Lake : 3.959E+032  hours   (1.65E+031 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       3.96e-013       0.912        1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr

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