ChemSpider 2D Image | 1-S-[(1E,3R)-3-Hydroxy-N-(sulfooxy)-4-pentenimidoyl]-1-thio-D-glucopyranose | C11H19NO10S2

1-S-[(1E,3R)-3-Hydroxy-N-(sulfooxy)-4-pentenimidoyl]-1-thio-D-glucopyranose

  • Molecular FormulaC11H19NO10S2
  • Average mass389.399 Da
  • Monoisotopic mass389.045044 Da
  • ChemSpider ID7850688
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 6 defined stereocentres


More details:






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

1-S-[(1E,3R)-3-Hydroxy-N-(sulfooxy)-4-pentenimidoyl]-1-thio-D-glucopyranose [ACD/IUPAC Name]
1-S-[(1E,3R)-3-Hydroxy-N-(sulfooxy)-4-pentenimidoyl]-1-thio-D-glucopyranose [German] [ACD/IUPAC Name]
1-S-[(1E,3R)-3-Hydroxy-N-(sulfooxy)-4-pentenimidoyl]-1-thio-D-glucopyranose [French] [ACD/IUPAC Name]
D-Glucopyranose, 1-S-[(1E,3R)-3-hydroxy-1-[(sulfooxy)imino]-4-penten-1-yl]-1-thio- [ACD/Index Name]
(R)-2-hydroxy-3-butenyl glucosinolate
[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E,3R)-3-hydroxy-N-sulfooxypent-4-enimidothioate
2(R)-Hydroxy-3-butenyl glucosinolate
585-94-4 [RN]
585-95-5 [RN]
Glucopyranose, 1-thio-, 1-((R)-3-hydroxy-4-pentenohydroximate) NO-(hydrogen sulfate), β-D-
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.8±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.650
Molar Refractivity: 79.0±0.5 cm3
#H bond acceptors: 11
#H bond donors: 6
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 0.45
ACD/LogD (pH 5.5): -4.40
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.40
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 220 Å2
Polarizability: 31.3±0.5 10-24cm3
Surface Tension: 76.1±7.0 dyne/cm
Molar Volume: 216.5±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) =  -4.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  623.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  270.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.65E-018  (Modified Grain method)
    Subcooled liquid VP: 1.33E-015 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: -4.50 (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:
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.35E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.358E-024 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.50  (KowWin est)
  Log Kaw used:  -20.750  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.250
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0085
   Biowin2 (Non-Linear Model)     :   0.4107
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1298  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9234  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4898
   Biowin6 (MITI Non-Linear Model):   0.0265
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1055
 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-013 Pa (1.33E-015 mm Hg)
  Log Koa (Koawin est  ): 16.250
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.69E+007 
       Octanol/air (Koa) model:  4.37E+003 
   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 = 204.8825 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.626 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   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    :  20.63
      Log Koc:  1.314 

 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: -4.50 (estimated)

 Volatilization from Water:
    Henry LC:  4.35E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.656E+019  hours   (1.107E+018 days)
    Half-Life from Model Lake : 2.897E+020  hours   (1.207E+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       1.3e-006        1.19         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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