ChemSpider 2D Image | Indoxyl-ß-D-galactopyranoside | C14H17NO6

Indoxyl-ß-D-galactopyranoside

  • Molecular FormulaC14H17NO6
  • Average mass295.288 Da
  • Monoisotopic mass295.105591 Da
  • ChemSpider ID2015542

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

126787-65-3 [RN]
1H-Indol-3-yl β-D-galactopyranoside [ACD/IUPAC Name]
1H-Indol-3-yl-β-D-galactopyranosid [German] [ACD/IUPAC Name]
3-Indolyl b-D-galactopyranoside
Indoxyl β-D-galactopyranoside
Indoxyl-ß-D-galactopyranoside
MFCD00083389 [MDL number]
T56 BMJ DO- BT6OTJ CQ DQ EQ F1Q &&β-D-galacto Form [WLN]
β-D-Galactopyranoside de 1H-indol-3-yle [French] [ACD/IUPAC Name]
β-D-Galactopyranoside, 1H-indol-3-yl [ACD/Index Name]
More...

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

ZINC04282173 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 606.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 94.8±3.0 kJ/mol
    Flash Point: 320.7±31.5 °C
    Index of Refraction: 1.715
    Molar Refractivity: 74.2±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 5
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: -0.75
    ACD/LogD (pH 5.5): -0.36
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 15.11
    ACD/LogD (pH 7.4): -0.36
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 15.11
    Polar Surface Area: 115 Å2
    Polarizability: 29.4±0.5 10-24cm3
    Surface Tension: 77.5±3.0 dyne/cm
    Molar Volume: 189.0±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) =  -0.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.31E-014  (Modified Grain method)
    Subcooled liquid VP: 4.23E-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):  3.077e+004
       log Kow used: -0.44 (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:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.89E-019  atm-m3/mole
   Group Method:   7.22E-027  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.180E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.44  (KowWin est)
  Log Kaw used:  -17.112  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.672
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0264
   Biowin2 (Non-Linear Model)     :   0.8914
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1197  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0069  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8276
   Biowin6 (MITI Non-Linear Model):   0.4051
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0340
 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):  5.64E-010 Pa (4.23E-012 mm Hg)
  Log Koa (Koawin est  ): 16.672
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.32E+003 
       Octanol/air (Koa) model:  1.15E+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 = 262.0358 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.390 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    :  11.35
      Log Koc:  1.055 

 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: -0.44 (estimated)

 Volatilization from Water:
    Henry LC:  1.89E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.323E+015  hours   (2.218E+014 days)
    Half-Life from Model Lake : 5.807E+016  hours   (2.42E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.36e-006       0.98         1000       
   Water     38.8            360          1000       
   Soil      61.1            720          1000       
   Sediment  0.0712          3.24e+003    0          
     Persistence Time: 580 hr

    Click to predict properties on the Chemicalize site


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