ChemSpider 2D Image | 1-S-[(1E)-5-(Methylsulfanyl)-N-(sulfonatooxy)pentanimidoyl]-1-thio-beta-D-glucopyranose | C12H22NO9S3

1-S-[(1E)-5-(Methylsulfanyl)-N-(sulfonatooxy)pentanimidoyl]-1-thio-β-D-glucopyranose

  • Molecular FormulaC12H22NO9S3
  • Average mass420.500 Da
  • Monoisotopic mass420.046204 Da
  • ChemSpider ID7827817

  • 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

1-S-[(1E)-5-(Methylsulfanyl)-N-(sulfonatooxy)pentanimidoyl]-1-thio-β-D-glucopyranose [German] [ACD/IUPAC Name]
1-S-[(1E)-5-(Methylsulfanyl)-N-(sulfonatooxy)pentanimidoyl]-1-thio-β-D-glucopyranose [ACD/IUPAC Name]
1-S-[(1E)-5-(Méthylsulfanyl)-N-(sulfonatooxy)pentanimidoyl]-1-thio-β-D-glucopyranose [French] [ACD/IUPAC Name]
β-D-Glucopyranosato, 1-S-[(1E)-5-(methylthio)-1-[(sulfooxy)imino]pentyl]-1-thio-, ion(1-) [ACD/Index Name]
1-S-[5-(methylsulfanyl)-N-(sulfonatooxy)pentanimidoyl]-1-thio-β-D-glucopyranose
4-methylthiobutylglucosinolate
glucoerucin

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

CHEBI:5404 [DBID]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 1.64
ACD/LogD (pH 5.5): -3.88
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.88
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 228 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) =  -2.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  636.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  276.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.96E-019  (Modified Grain method)
    Subcooled liquid VP: 4.74E-016 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):  4.92e+005
       log Kow used: -2.74 (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 :   1.71E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.973E-025 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.74  (KowWin est)
  Log Kaw used:  -21.155  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.415
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8344
   Biowin2 (Non-Linear Model)     :   0.1262
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8989  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7477  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4139
   Biowin6 (MITI Non-Linear Model):   0.0146
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.3575
 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):  6.32E-014 Pa (4.74E-016 mm Hg)
  Log Koa (Koawin est  ): 18.415
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.75E+007 
       Octanol/air (Koa) model:  6.38E+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 = 184.6385 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.695 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  43.33
      Log Koc:  1.637 

 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: -2.74 (estimated)

 Volatilization from Water:
    Henry LC:  1.71E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.029E+019  hours   (2.929E+018 days)
    Half-Life from Model Lake : 7.668E+020  hours   (3.195E+019 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       1.48e-006       1.39         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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