ChemSpider 2D Image | Gluconasturtiin | C15H21NO9S2

Gluconasturtiin

  • Molecular FormulaC15H21NO9S2
  • Average mass423.458 Da
  • Monoisotopic mass423.065765 Da
  • ChemSpider ID7827541
  • 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)-3-Phenyl-N-(sulfooxy)propanimidoyl]-1-thio-β-D-glucopyranose [ACD/IUPAC Name]
1-S-[(1E)-3-Phenyl-N-(sulfooxy)propanimidoyl]-1-thio-β-D-glucopyranose [German] [ACD/IUPAC Name]
1-S-[(1E)-3-Phényl-N-(sulfooxy)propanimidoyl]-1-thio-β-D-glucopyranose [French] [ACD/IUPAC Name]
2-Phenethylglucosinolate
Gluconasturtiin [Wiki]
phenethylglucosinolate
β-D-Glucopyranose, 1-S-[(1E)-3-phenyl-1-[(sulfooxy)imino]propyl]-1-thio- [ACD/Index Name]
1-Thioglucopyranose 1-hydrocinnamohydroximate NO-(hydrogen sulfate) β-D-
4-17-00-03740 [Beilstein]
499-30-9 [RN]
More...

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

BRN 0062656 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.658
Molar Refractivity: 94.2±0.5 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 2.38
ACD/LogD (pH 5.5): -3.36
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.36
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 200 Å2
Polarizability: 37.4±0.5 10-24cm3
Surface Tension: 70.3±7.0 dyne/cm
Molar Volume: 255.9±7.0 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) =  -2.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  653.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  284.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.79E-019  (Modified Grain method)
    Subcooled liquid VP: 1.33E-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):  1.362e+005
       log Kow used: -2.10 (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 :   7.32E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.323E-025 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.10  (KowWin est)
  Log Kaw used:  -20.524  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.424
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0163
   Biowin2 (Non-Linear Model)     :   0.6020
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8418  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6812  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2448
   Biowin6 (MITI Non-Linear Model):   0.0060
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9784
 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):  1.77E-014 Pa (1.33E-016 mm Hg)
  Log Koa (Koawin est  ): 18.424
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.69E+008 
       Octanol/air (Koa) model:  6.52E+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 = 176.0847 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.729 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    :  150.6
      Log Koc:  2.178 

 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: -2.10 (estimated)

 Volatilization from Water:
    Henry LC:  7.32E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.646E+019  hours   (6.858E+017 days)
    Half-Life from Model Lake : 1.796E+020  hours   (7.481E+018 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       2.37e-005       1.46         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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