ChemSpider 2D Image | Decyl-beta-D-1-thiomaltopyranoside | C22H42O10S

Decyl-β-D-1-thiomaltopyranoside

  • Molecular FormulaC22H42O10S
  • Average mass498.628 Da
  • Monoisotopic mass498.249878 Da
  • ChemSpider ID8521271
  • defined stereocentres - 10 of 10 defined stereocentres


More details:






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

148565-56-4 [RN]
4-O-α-D-Glucopyranosyl-1-thio-β-D-glucopyranoside de décyle [French] [ACD/IUPAC Name]
Decyl 4-O-α-D-glucopyranosyl-1-thio-β-D-glucopyranoside [ACD/IUPAC Name]
Decyl-4-O-α-D-glucopyranosyl-1-thio-β-D-glucopyranosid [German] [ACD/IUPAC Name]
Decyl-β-D-1-thiomaltopyranoside
MFCD01862991 [MDL number]
β-D-Glucopyranoside, decyl 4-O-α-D-glucopyranosyl-1-thio- [ACD/Index Name]
10M
14565-56-1 [RN]
Decyl b-D-thiomaltopyranoside
More...

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

30727_FLUKA [DBID]
38498_FLUKA [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 718.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.2 mmHg at 25°C
Enthalpy of Vaporization: 119.9±6.0 kJ/mol
Flash Point: 388.1±32.9 °C
Index of Refraction: 1.580
Molar Refractivity: 123.6±0.4 cm3
#H bond acceptors: 10
#H bond donors: 7
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 2
ACD/LogP: 2.21
ACD/LogD (pH 5.5): 2.21
ACD/BCF (pH 5.5): 28.23
ACD/KOC (pH 5.5): 380.19
ACD/LogD (pH 7.4): 2.21
ACD/BCF (pH 7.4): 28.23
ACD/KOC (pH 7.4): 380.19
Polar Surface Area: 195 Å2
Polarizability: 49.0±0.5 10-24cm3
Surface Tension: 67.3±5.0 dyne/cm
Molar Volume: 371.6±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) =  0.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  701.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  306.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.99E-021  (Modified Grain method)
    Subcooled liquid VP: 2.83E-018 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):  692.6
       log Kow used: 0.03 (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 :   1.67E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.885E-024 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.03  (KowWin est)
  Log Kaw used:  -19.166  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.196
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6876
   Biowin2 (Non-Linear Model)     :   0.0091
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4894  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2743  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0295
   Biowin6 (MITI Non-Linear Model):   0.1529
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2768
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.77E-016 Pa (2.83E-018 mm Hg)
  Log Koa (Koawin est  ): 19.196
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.95E+009 
       Octanol/air (Koa) model:  3.85E+006 
   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 = 258.2329 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.822 Min
   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    :  165.6
      Log Koc:  2.219 

 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: 0.03 (estimated)

 Volatilization from Water:
    Henry LC:  1.67E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.829E+017  hours   (3.262E+016 days)
    Half-Life from Model Lake :  8.54E+018  hours   (3.558E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.0352          0.994        1000       
   Water     35.6            208          1000       
   Soil      64.3            416          1000       
   Sediment  0.0622          1.87e+003    0          
     Persistence Time: 349 hr




                    

Click to predict properties on the Chemicalize site






Advertisement