ChemSpider 2D Image | Glucobrassicin | C16H19N2O9S2

Glucobrassicin

  • Molecular FormulaC16H19N2O9S2
  • Average mass447.461 Da
  • Monoisotopic mass447.053741 Da
  • ChemSpider ID20137088

  • Charge - Charge

    Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres

More details:

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

[({[(1Z)-2-(1H-Indol-3-yl)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]sulfanyl}ethylidene]amino}oxy)sulfonyl]oxidanide
1-S-[(1Z)-2-(1H-Indol-3-yl)-N-(sulfonatooxy)ethanimidoyl]-1-thio-β-D-glucopyranose [ACD/IUPAC Name]
1-S-[(1Z)-2-(1H-Indol-3-yl)-N-(sulfonatooxy)ethanimidoyl]-1-thio-β-D-glucopyranose [German] [ACD/IUPAC Name]
1-S-[(1Z)-2-(1H-Indol-3-yl)-N-(sulfonatooxy)ethanimidoyl]-1-thio-β-D-glucopyranose [French] [ACD/IUPAC Name]
1-S-[2-(1H-indol-3-yl)-N-(sulfonatooxy)ethanimidoyl]-1-thio-β-D-glucopyranose
Glucobrassicin [Wiki]
Indol-3-ylmethylglucosinolate
β-D-Glucopyranose, 1-S-[(1Z)-2-(1H-indol-3-yl)-1-[(sulfooxy)imino]ethyl]-1-thio-, ion(1-) [ACD/Index Name]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 11
#H bond donors: 6
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 1.94
ACD/LogD (pH 5.5): -3.62
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.62
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 218 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -2.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  724.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  317.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.28E-022  (Modified Grain method)
    Subcooled liquid VP: 4.44E-019 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):  2.206e+005
       log Kow used: -2.53 (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 :   9.07E-027  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.099E-028 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.53  (KowWin est)
  Log Kaw used:  -24.431  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.901
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8763
   Biowin2 (Non-Linear Model)     :   0.1492
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7645  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6402  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1210
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7342
 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):  5.92E-017 Pa (4.44E-019 mm Hg)
  Log Koa (Koawin est  ): 21.901
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.07E+010 
       Octanol/air (Koa) model:  1.95E+009 
   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 = 369.8265 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.824 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    :  501.8
      Log Koc:  2.701 

 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: -2.53 (estimated)

 Volatilization from Water:
    Henry LC:  9.07E-027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.367E+023  hours   (5.696E+021 days)
    Half-Life from Model Lake : 1.491E+024  hours   (6.214E+022 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       1.08e-006       0.694        1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

Click to predict properties on the Chemicalize site


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