ChemSpider 2D Image | 1-C-{(2R,4E)-5-(Methylsulfinyl)-1-oxo-1-[(sulfooxy)amino]-4-penten-2-yl}-1-thio-beta-D-glucopyranose | C12H21NO11S3

1-C-{(2R,4E)-5-(Methylsulfinyl)-1-oxo-1-[(sulfooxy)amino]-4-penten-2-yl}-1-thio-β-D-glucopyranose

  • Molecular FormulaC12H21NO11S3
  • Average mass451.490 Da
  • Monoisotopic mass451.027679 Da
  • ChemSpider ID4947050

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 7 defined stereocentres

More details:

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

1-C-{(2R,4E)-5-(Methylsulfinyl)-1-oxo-1-[(sulfooxy)amino]-4-penten-2-yl}-1-thio-β-D-glucopyranose [ACD/IUPAC Name]
1-C-{(2R,4E)-5-(Methylsulfinyl)-1-oxo-1-[(sulfooxy)amino]-4-penten-2-yl}-1-thio-β-D-glucopyranose [German] [ACD/IUPAC Name]
1-C-{(2R,4E)-5-(Méthylsulfinyl)-1-oxo-1-[(sulfooxy)amino]-4-pentén-2-yl}-1-thio-β-D-glucopyranose [French] [ACD/IUPAC Name]
28463-24-3 [RN]
β-D-Glucopyranose,1-thio-,1-(5-(methylsulfinyl)-N-(sulfooxy)-4-pentenimidate

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: 1.683
Molar Refractivity: 95.8±0.4 cm3
#H bond acceptors: 12
#H bond donors: 6
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: -1.05
ACD/LogD (pH 5.5): -5.61
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.63
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 266 Å2
Polarizability: 38.0±0.5 10-24cm3
Surface Tension: 110.5±5.0 dyne/cm
Molar Volume: 252.8±5.0 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) =  -6.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  757.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  333.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.46E-024  (Modified Grain method)
    Subcooled liquid VP: 2.93E-020 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: -6.59 (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:
       Thiols(mercaptans)
       Vinyl/Allyl Sulfones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.52E-032  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.620E-030 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -6.59  (KowWin est)
  Log Kaw used:  -29.733  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.143
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6362
   Biowin2 (Non-Linear Model)     :   0.0166
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6205  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5510  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1934
   Biowin6 (MITI Non-Linear Model):   0.0028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5930
 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):  3.91E-018 Pa (2.93E-020 mm Hg)
  Log Koa (Koawin est  ): 23.143
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.68E+011 
       Octanol/air (Koa) model:  3.41E+010 
   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 = 237.7678 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 245.3678 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.540 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.523 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.568750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.015 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.007 Days (at 7E11 mol/cm3) [Trans-isomer]
   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: -6.59 (estimated)

 Volatilization from Water:
    Henry LC:  4.52E-032 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.752E+028  hours   (1.147E+027 days)
    Half-Life from Model Lake : 3.003E+029  hours   (1.251E+028 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       5.42e-011       1.06         1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr

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