ChemSpider 2D Image | 6-Chloro-3-indolyl b-D-glucopyranoside | C14H16ClNO6

6-Chloro-3-indolyl b-D-glucopyranoside

  • Molecular FormulaC14H16ClNO6
  • Average mass329.733 Da
  • Monoisotopic mass329.066620 Da
  • ChemSpider ID8462062

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(2S,3R,4S,5S,6R)-2-((6-Chloro-1H-indol-3-yl)oxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol
138182-21-5 [RN]
159954-28-6 [RN]
6-Chlor-1H-indol-3-yl-β-D-glucopyranosid [German] [ACD/IUPAC Name]
6-Chloro-1H-indol-3-yl β-D-glucopyranoside [ACD/IUPAC Name]
6-Chloro-3-indolyl b-D-glucopyranoside
β-D-Glucopyranoside de 6-chloro-1H-indol-3-yle [French] [ACD/IUPAC Name]
β-D-Glucopyranoside, 6-chloro-1H-indol-3-yl [ACD/Index Name]
(2S,3R,4S,5S,6R)-2-[(6-chloro-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
[159954-28-6] [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.6±0.1 g/cm3
    Boiling Point: 630.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 98.0±3.0 kJ/mol
    Flash Point: 335.0±31.5 °C
    Index of Refraction: 1.717
    Molar Refractivity: 79.1±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 5
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: -0.15
    ACD/LogD (pH 5.5): 0.29
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 34.14
    ACD/LogD (pH 7.4): 0.29
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 34.14
    Polar Surface Area: 115 Å2
    Polarizability: 31.4±0.5 10-24cm3
    Surface Tension: 77.7±3.0 dyne/cm
    Molar Volume: 200.9±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) =  0.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  538.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.21E-015  (Modified Grain method)
    Subcooled liquid VP: 1.01E-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):  5432
       log Kow used: 0.21 (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 :   1.40E-019  atm-m3/mole
   Group Method:   6.14E-027  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.960E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.21  (KowWin est)
  Log Kaw used:  -17.242  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.452
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8276
   Biowin2 (Non-Linear Model)     :   0.4016
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8370  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7918  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7231
   Biowin6 (MITI Non-Linear Model):   0.1522
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7272
 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):  1.35E-010 Pa (1.01E-012 mm Hg)
  Log Koa (Koawin est  ): 17.452
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.23E+004 
       Octanol/air (Koa) model:  6.95E+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    :  18.38
      Log Koc:  1.264 

 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: 0.21 (estimated)

 Volatilization from Water:
    Henry LC:  1.4E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.594E+015  hours   (3.164E+014 days)
    Half-Life from Model Lake : 8.284E+016  hours   (3.452E+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       4.38e-006       0.98         1000       
   Water     38.2            360          1000       
   Soil      61.8            720          1000       
   Sediment  0.0709          3.24e+003    0          
     Persistence Time: 585 hr

    Click to predict properties on the Chemicalize site


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