ChemSpider 2D Image | N-(1-Deoxy-D-fructos-1-yl)-L-tryptophan | C17H22N2O7

N-(1-Deoxy-D-fructos-1-yl)-L-tryptophan

  • Molecular FormulaC17H22N2O7
  • Average mass366.366 Da
  • Monoisotopic mass366.142700 Da
  • ChemSpider ID140645

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(2S)-3-(1H-Indol-3-yl)-2-{[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl]amino}propanoic acid [ACD/IUPAC Name]
(2S)-3-(1H-Indol-3-yl)-2-{[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl]amino}propansäure [German] [ACD/IUPAC Name]
25020-15-9 [RN]
Acide (2S)-3-(1H-indol-3-yl)-2-{[(3S,4R,5R)-3,4,5,6-tétrahydroxy-2-oxohexyl]amino}propanoïque [French] [ACD/IUPAC Name]
D-Fructose, 1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-deoxy- [ACD/Index Name]
N-(1-Deoxy-D-fructos-1-yl)-L-tryptophan
1-(N-L-Tryptophan)-1-deoxy-D-glucose
1-(N-Tryptophan)-1-deoxyfructose
D-Fructose, 1-((1-carboxy-2-(1H-indol-3-yl)ethyl)amino)-1-deoxy-, (S)-
Fructose-tryptophan (mixture of diastereomers)
More...

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

Density: 1.5±0.1 g/cm3
Boiling Point: 786.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 119.9±3.0 kJ/mol
Flash Point: 429.2±32.9 °C
Index of Refraction: 1.681
Molar Refractivity: 91.7±0.3 cm3
#H bond acceptors: 9
#H bond donors: 7
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 1.00
ACD/LogD (pH 5.5): -2.24
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.10
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 163 Å2
Polarizability: 36.3±0.5 10-24cm3
Surface Tension: 85.6±3.0 dyne/cm
Molar Volume: 242.3±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) =  -0.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  657.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  329.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.43E-020  (Modified Grain method)
    Subcooled liquid VP: 9.69E-017 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):  274.5
       log Kow used: -0.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.2885e+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 :   1.04E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.024E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.96  (KowWin est)
  Log Kaw used:  -18.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.411
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4961
   Biowin2 (Non-Linear Model)     :   0.9845
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3211  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1750  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4805
   Biowin6 (MITI Non-Linear Model):   0.1954
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1290
 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):  1.29E-014 Pa (9.69E-017 mm Hg)
  Log Koa (Koawin est  ): 17.411
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.32E+008 
       Octanol/air (Koa) model:  6.32E+004 
   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 = 341.5161 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.550 Min
   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: -0.96 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.078E+017  hours   (4.49E+015 days)
    Half-Life from Model Lake : 1.176E+018  hours   (4.898E+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       0.00872         0.752        1000       
   Water     34.9            208          1000       
   Soil      65              416          1000       
   Sediment  0.0605          1.87e+003    0          
     Persistence Time: 374 hr

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