ChemSpider 2D Image | 1H-Indol-3-yl 6-O-(carboxyacetyl)-beta-D-arabino-hexopyranosid-3-ulose | C17H17NO9

1H-Indol-3-yl 6-O-(carboxyacetyl)-β-D-arabino-hexopyranosid-3-ulose

  • Molecular FormulaC17H17NO9
  • Average mass379.318 Da
  • Monoisotopic mass379.090332 Da
  • ChemSpider ID556881
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

1H-Indol-3-yl 6-O-(carboxyacetyl)-β-D-arabino-hexopyranosid-3-ulose [ACD/IUPAC Name]
1H-Indol-3-yl-6-O-(carboxyacetyl)-β-D-arabino-hexopyranosid-3-ulose [German] [ACD/IUPAC Name]
6-O-(2-Carboxyacétyl)-β-D-arabino-hexopyranosid-3-ulose de 1H-indol-3-yle [French] [ACD/IUPAC Name]
β-D-arabino-Hexopyranosid-3-ulose, 1H-indol-3-yl, 6-(2-carboxyacetate) [ACD/Index Name]
1H-Indol-3-yl-6\'-O-(carboxyacetyl)-1H-Indol-3-yl-6 -O-(carboxyacetyl)-β-D-ribohexo-3-ulopyranoside
Isatan A

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

Density: 1.6±0.1 g/cm3
Boiling Point: 758.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 116.0±3.0 kJ/mol
Flash Point: 412.7±32.9 °C
Index of Refraction: 1.664
Molar Refractivity: 88.5±0.3 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 0.45
ACD/LogD (pH 5.5): -2.69
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.57
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 155 Å2
Polarizability: 35.1±0.5 10-24cm3
Surface Tension: 83.1±3.0 dyne/cm
Molar Volume: 238.6±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) =  0.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  604.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.46E-017  (Modified Grain method)
    Subcooled liquid VP: 2.5E-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):  3448
       log Kow used: 0.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7262.1 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.38E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.351E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.55  (KowWin est)
  Log Kaw used:  -17.249  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.799
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9227
   Biowin2 (Non-Linear Model)     :   0.9501
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0964  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2191  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9350
   Biowin6 (MITI Non-Linear Model):   0.5386
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7217
 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):  3.33E-012 Pa (2.5E-014 mm Hg)
  Log Koa (Koawin est  ): 17.799
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9E+005 
       Octanol/air (Koa) model:  1.55E+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 = 299.8421 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.684 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]:
  Total Kb for pH > 8 at 25 deg C :  5.394E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.487  days   
  Kb Half-Life at pH 7:      14.872  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.55 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.263E+015  hours   (3.443E+014 days)
    Half-Life from Model Lake : 9.014E+016  hours   (3.756E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.000203        0.856        1000       
   Water     37.2            360          1000       
   Soil      62.7            720          1000       
   Sediment  0.0704          3.24e+003    0          
     Persistence Time: 590 hr




                    

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