ChemSpider 2D Image | Ethyl 2-O-benzyl-6-O-isopropyl-3,4-di-O-methyl-1-thio-alpha-D-mannopyranoside | C20H32O5S

Ethyl 2-O-benzyl-6-O-isopropyl-3,4-di-O-methyl-1-thio-α-D-mannopyranoside

  • Molecular FormulaC20H32O5S
  • Average mass384.530 Da
  • Monoisotopic mass384.197052 Da
  • ChemSpider ID9409542

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

2-O-Benzyl-6-O-isopropyl-3,4-di-O-méthyl-1-thio-α-D-mannopyranoside d'éthyle [French] [ACD/IUPAC Name]
Ethyl 2-O-benzyl-6-O-isopropyl-3,4-di-O-methyl-1-thio-α-D-mannopyranoside [ACD/IUPAC Name]
Ethyl-2-O-benzyl-6-O-isopropyl-3,4-di-O-methyl-1-thio-α-D-mannopyranosid [German] [ACD/IUPAC Name]
α-D-Mannopyranoside, ethyl 3,4-di-O-methyl-6-O-(1-methylethyl)-2-O-(phenylmethyl)-1-thio- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 476.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.2±3.0 kJ/mol
Flash Point: 242.1±28.7 °C
Index of Refraction: 1.521
Molar Refractivity: 106.1±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 4.95
ACD/LogD (pH 5.5): 4.26
ACD/BCF (pH 5.5): 1014.45
ACD/KOC (pH 5.5): 4936.97
ACD/LogD (pH 7.4): 4.26
ACD/BCF (pH 7.4): 1014.45
ACD/KOC (pH 7.4): 4936.97
Polar Surface Area: 71 Å2
Polarizability: 42.1±0.5 10-24cm3
Surface Tension: 40.1±5.0 dyne/cm
Molar Volume: 348.6±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) =  2.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  429.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  156.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.05E-008  (Modified Grain method)
    Subcooled liquid VP: 1.55E-006 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):  52.08
       log Kow used: 2.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3162.7 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.62E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.849E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.18  (KowWin est)
  Log Kaw used:  -12.639  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.819
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.0442
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3281  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2491  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3267
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0310
 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):  0.000207 Pa (1.55E-006 mm Hg)
  Log Koa (Koawin est  ): 14.819
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0145 
       Octanol/air (Koa) model:  162 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.344 
       Mackay model           :  0.537 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 225.6806 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.569 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.441 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10.04
      Log Koc:  1.002 

 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 = 0.981 (BCF = 9.582)
       log Kow used: 2.18 (estimated)

 Volatilization from Water:
    Henry LC:  5.62E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.043E+011  hours   (8.512E+009 days)
    Half-Life from Model Lake : 2.229E+012  hours   (9.286E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.45  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.35  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       8.35e-008       1.14         1000       
   Water     20              900          1000       
   Soil      79.9            1.8e+003     1000       
   Sediment  0.0975          8.1e+003     0          
     Persistence Time: 1.51e+003 hr

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