ChemSpider 2D Image | 1-S-[N-(Sulfooxy)-3-butenimidoyl]-1-thio-beta-D-glucopyranose | C10H17NO9S2

1-S-[N-(Sulfooxy)-3-butenimidoyl]-1-thio-β-D-glucopyranose

  • Molecular FormulaC10H17NO9S2
  • Average mass359.373 Da
  • Monoisotopic mass359.034485 Da
  • ChemSpider ID2005926
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

1-S-[N-(Sulfooxy)-3-butenimidoyl]-1-thio-β-D-glucopyranose [German] [ACD/IUPAC Name]
1-S-[N-(Sulfooxy)-3-butenimidoyl]-1-thio-β-D-glucopyranose [ACD/IUPAC Name]
1-S-[N-(Sulfooxy)-3-butenimidoyl]-1-thio-β-D-glucopyranose [French] [ACD/IUPAC Name]
β-D-Glucopyranose, 1-S-[1-[(sulfooxy)imino]-3-buten-1-yl]-1-thio- [ACD/Index Name]
1-S-[N-(sulfooxy)but-3-enimidoyl]-1-thio-β-D-glucopyranose
2-propenyl glucosinolate
Sinigrin [Wiki]

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

Density: 1.8±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.644
Molar Refractivity: 73.6±0.5 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 1.05
ACD/LogD (pH 5.5): -3.66
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.66
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 200 Å2
Polarizability: 29.2±0.5 10-24cm3
Surface Tension: 73.6±7.0 dyne/cm
Molar Volume: 203.2±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) =  -3.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  579.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.53E-016  (Modified Grain method)
    Subcooled liquid VP: 4.25E-014 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: -3.45 (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 :   8.97E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.235E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.45  (KowWin est)
  Log Kaw used:  -19.436  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.986
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8640
   Biowin2 (Non-Linear Model)     :   0.2587
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0362  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8373  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4687
   Biowin6 (MITI Non-Linear Model):   0.0255
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1386
 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):  5.67E-012 Pa (4.25E-014 mm Hg)
  Log Koa (Koawin est  ): 15.986
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.29E+005 
       Octanol/air (Koa) model:  2.38E+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 = 196.1265 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.654 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    :  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: -3.45 (estimated)

 Volatilization from Water:
    Henry LC:  8.97E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.237E+018  hours   (5.156E+016 days)
    Half-Life from Model Lake :  1.35E+019  hours   (5.624E+017 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       7.44e-007       1.24         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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