ChemSpider 2D Image | Sinalbin | C14H19NO10S2

Sinalbin

  • Molecular FormulaC14H19NO10S2
  • Average mass425.431 Da
  • Monoisotopic mass425.045044 Da
  • ChemSpider ID7875243

  • 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

19253-84-0 [RN]
1-S-[(1E)-2-(4-Hydroxyphenyl)-N-(sulfooxy)ethanimidoyl]-1-thio-β-D-glucopyranose [ACD/IUPAC Name]
1-S-[(1E)-2-(4-Hydroxyphenyl)-N-(sulfooxy)ethanimidoyl]-1-thio-β-D-glucopyranose [German] [ACD/IUPAC Name]
1-S-[(1E)-2-(4-Hydroxyphényl)-N-(sulfooxy)ethanimidoyl]-1-thio-β-D-glucopyranose [French] [ACD/IUPAC Name]
20196-67-2 [RN]
Sinalbin [Wiki]
β-D-Glucopyranose, 1-S-[(1E)-2-(4-hydroxyphenyl)-1-[(sulfooxy)imino]ethyl]-1-thio- [ACD/Index Name]
[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-2-(4-hydroxyphenyl)-N-sulfooxyethanimidothioate
[2-[3-(4-hydroxy-3,5-dimethoxyphenyl)acryloyloxy]ethyl]trimethylammonium, saltwith 1-thio-β-D-glucopyranose 1-[4-hydroxy-N-(sulphooxy)phenylacetimidate] (1:1)
[2-[3-(4-hydroxy-3,5-dimethoxyphenyl)acryloyloxy]ethyl]trimethylammonium, saltwith 1-thio-β-D-glucopyranose 1-[4-hydroxy-N-(sulphooxy)phenylacetimidate] (1:1)
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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: 1.689
    Molar Refractivity: 90.5±0.5 cm3
    #H bond acceptors: 11
    #H bond donors: 6
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 2
    ACD/LogP: 1.28
    ACD/LogD (pH 5.5): -3.42
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -3.42
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 220 Å2
    Polarizability: 35.9±0.5 10-24cm3
    Surface Tension: 79.5±7.0 dyne/cm
    Molar Volume: 237.1±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) =  -3.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  676.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  294.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.06E-020  (Modified Grain method)
    Subcooled liquid VP: 2.09E-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: -3.07 (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:
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.74E-027  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.153E-026 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.07  (KowWin est)
  Log Kaw used:  -24.630  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.560
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0031
   Biowin2 (Non-Linear Model)     :   0.3764
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8718  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7132  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2456
   Biowin6 (MITI Non-Linear Model):   0.0054
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9103
 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):  2.79E-015 Pa (2.09E-017 mm Hg)
  Log Koa (Koawin est  ): 21.560
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.08E+009 
       Octanol/air (Koa) model:  8.91E+008 
   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 = 210.5697 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.610 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  132.2
      Log Koc:  2.121 

 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: -3.07 (estimated)

 Volatilization from Water:
    Henry LC:  5.74E-027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.104E+023  hours   (8.766E+021 days)
    Half-Life from Model Lake : 2.295E+024  hours   (9.563E+022 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       1.26e-008       1.22         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

    Click to predict properties on the Chemicalize site


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