ChemSpider 2D Image | Methyl 2-S-alpha-D-mannopyranosyl-2-thio-alpha-D-mannopyranoside | C13H24O10S

Methyl 2-S-α-D-mannopyranosyl-2-thio-α-D-mannopyranoside

  • Molecular FormulaC13H24O10S
  • Average mass372.389 Da
  • Monoisotopic mass372.109009 Da
  • ChemSpider ID571195

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

2-S-α-D-Mannopyranosyl-2-thio-α-D-mannopyranoside de méthyle [French] [ACD/IUPAC Name]
Methyl 2-S-α-D-mannopyranosyl-2-thio-α-D-mannopyranoside [ACD/IUPAC Name]
Methyl-2-S-α-D-mannopyranosyl-2-thio-α-D-mannopyranosid [German] [ACD/IUPAC Name]
α-D-Mannopyranoside, methyl 2-S-α-D-mannopyranosyl-2-thio- [ACD/Index Name]
Methyl-2-deoxy-2-S-(α-D-mannopyranosyl)-2-thio-α-D-mannopyranoside
METHYL-2-S-(α-D-MANNOPYRANOSYL)-2-THIO-α-D-MANNOPYRANOSIDE
SMD

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

Density: 1.6±0.1 g/cm3
Boiling Point: 684.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.8 mmHg at 25°C
Enthalpy of Vaporization: 114.9±6.0 kJ/mol
Flash Point: 368.0±31.5 °C
Index of Refraction: 1.644
Molar Refractivity: 81.9±0.4 cm3
#H bond acceptors: 10
#H bond donors: 7
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: -2.18
ACD/LogD (pH 5.5): -2.40
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.18
ACD/LogD (pH 7.4): -2.40
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.18
Polar Surface Area: 195 Å2
Polarizability: 32.5±0.5 10-24cm3
Surface Tension: 93.5±5.0 dyne/cm
Molar Volume: 226.3±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) =  -5.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  596.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.2E-017  (Modified Grain method)
    Subcooled liquid VP: 1.11E-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: -5.03 (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 :   1.30E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.568E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -5.03  (KowWin est)
  Log Kaw used:  -20.275  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.245
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6393
   Biowin2 (Non-Linear Model)     :   0.0086
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4700  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1874  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9603
   Biowin6 (MITI Non-Linear Model):   0.1264
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.3606
 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):  1.48E-012 Pa (1.11E-014 mm Hg)
  Log Koa (Koawin est  ): 15.245
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.03E+006 
       Octanol/air (Koa) model:  432 
   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 = 243.8837 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.526 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    :  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: -5.03 (estimated)

 Volatilization from Water:
    Henry LC:  1.3E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.691E+018  hours   (3.621E+017 days)
    Half-Life from Model Lake : 9.481E+019  hours   (3.95E+018 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       6.42e-007       1.05         1000       
   Water     34.5            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr

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