ChemSpider 2D Image | glucoraphanin | C12H22NO10S3

glucoraphanin

  • Molecular FormulaC12H22NO10S3
  • Average mass436.499 Da
  • Monoisotopic mass436.041138 Da
  • ChemSpider ID570930
  • Charge - Charge

    defined stereocentres - 5 of 6 defined stereocentres


More details:






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

1-S-[(1E)-5-(Methylsulfinyl)-N-(sulfonatooxy)pentanimidoyl]-1-thio-β-D-glucopyranose [German] [ACD/IUPAC Name]
1-S-[(1E)-5-(Methylsulfinyl)-N-(sulfonatooxy)pentanimidoyl]-1-thio-β-D-glucopyranose [ACD/IUPAC Name]
1-S-[(1E)-5-(Méthylsulfinyl)-N-(sulfonatooxy)pentanimidoyl]-1-thio-β-D-glucopyranose [French] [ACD/IUPAC Name]
1-S-[5-(methylsulfinyl)-N-(sulfonatooxy)pentanimidoyl]-1-thio-β-D-glucopyranose
21414-41-5 [RN]
4-methylsufinylbutyl glucosinolate
glucoraphanin [Wiki]
β-D-Glucopyranose, 1-S-[(1E)-5-(methylsulfinyl)-1-[(sulfooxy)imino]pentyl]-1-thio-, ion(1-) [ACD/Index Name]
β-D-Glucopyranose, 1-thio-,1-(5-(methylsulfinyl)-N-(sulfooxy)pentanimidate)
4-methylsulfinylbutylglucosinolate
More...

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

C08419 [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: 11
#H bond donors: 5
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: -0.53
ACD/LogD (pH 5.5): -4.78
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.78
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 239 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) =  -4.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  677.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  295.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.8E-020  (Modified Grain method)
    Subcooled liquid VP: 1.86E-017 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):  1e+006
       log Kow used: -4.88 (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 :   1.08E-027  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.036E-026 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.88  (KowWin est)
  Log Kaw used:  -25.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.475
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8268
   Biowin2 (Non-Linear Model)     :   0.1032
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8636  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7246  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3663
   Biowin6 (MITI Non-Linear Model):   0.0092
 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):  2.48E-015 Pa (1.86E-017 mm Hg)
  Log Koa (Koawin est  ): 20.475
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.21E+009 
       Octanol/air (Koa) model:  7.33E+007 
   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 = 242.9385 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.528 Hrs
   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]:
    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: -4.88 (estimated)

 Volatilization from Water:
    Henry LC:  1.08E-027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.134E+024  hours   (4.725E+022 days)
    Half-Life from Model Lake : 1.237E+025  hours   (5.154E+023 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       2.68e-009       1.06         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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