ChemSpider 2D Image | (2S,3R,4S,5R)-2-(Acetoxysulfanyl)-5-isobutyltetrahydro-2H-pyran-3,4-diyl diacetate | C15H24O7S

(2S,3R,4S,5R)-2-(Acetoxysulfanyl)-5-isobutyltetrahydro-2H-pyran-3,4-diyl diacetate

  • Molecular FormulaC15H24O7S
  • Average mass348.412 Da
  • Monoisotopic mass348.124268 Da
  • ChemSpider ID4589216

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(2S,3R,4S,5R)-2-(Acetoxysulfanyl)-5-isobutyltetrahydro-2H-pyran-3,4-diyl diacetate [ACD/IUPAC Name]
(2S,3R,4S,5R)-2-(Acetoxysulfanyl)-5-isobutyltetrahydro-2H-pyran-3,4-diyl-diacetat [German] [ACD/IUPAC Name]
Diacétate de (2S,3R,4S,5R)-2-(acétoxysulfanyl)-5-isobutyltétrahydro-2H-pyrane-3,4-diyle [French] [ACD/IUPAC Name]
102255-04-9 [RN]
ISOBUTYL 2,3,4-TRI-O-ACETYL-1-THIO-SS-XYLOPYRANOSIDE
isobutyl 2,3,4-tri-O-acetyl-1-thio-β-xylopyranoside
Itatxp

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

Density: 1.2±0.1 g/cm3
Boiling Point: 422.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.6±3.0 kJ/mol
Flash Point: 196.2±19.5 °C
Index of Refraction: 1.496
Molar Refractivity: 84.7±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.27
ACD/LogD (pH 5.5): 3.25
ACD/BCF (pH 5.5): 174.52
ACD/KOC (pH 5.5): 1400.64
ACD/LogD (pH 7.4): 3.25
ACD/BCF (pH 7.4): 174.52
ACD/KOC (pH 7.4): 1400.64
Polar Surface Area: 113 Å2
Polarizability: 33.6±0.5 10-24cm3
Surface Tension: 42.6±5.0 dyne/cm
Molar Volume: 289.8±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) =  1.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  374.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  36.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.73E-005  (Modified Grain method)
    Subcooled liquid VP: 3.49E-005 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):  248.6
       log Kow used: 1.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4746.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.76E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.034E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.65  (KowWin est)
  Log Kaw used:  -9.948  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.598
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5827
   Biowin2 (Non-Linear Model)     :   0.9422
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7010  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7932  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4349
   Biowin6 (MITI Non-Linear Model):   0.0690
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4226
 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):  0.00465 Pa (3.49E-005 mm Hg)
  Log Koa (Koawin est  ): 11.598
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000645 
       Octanol/air (Koa) model:  0.0973 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0228 
       Mackay model           :  0.049 
       Octanol/air (Koa) model:  0.886 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 144.4682 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.888 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0359 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  17.04
      Log Koc:  1.231 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.903E+002  L/mol-sec
  Kb Half-Life at pH 8:      39.793  minutes
  Kb Half-Life at pH 7:       6.632  hours  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.568 (BCF = 3.697)
       log Kow used: 1.65 (estimated)

 Volatilization from Water:
    Henry LC:  2.76E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.96E+008  hours   (1.65E+007 days)
    Half-Life from Model Lake :  4.32E+009  hours   (1.8E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.93  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       3.08e-005       1.78         1000       
   Water     29.9            900          1000       
   Soil      70              1.8e+003     1000       
   Sediment  0.0832          8.1e+003     0          
     Persistence Time: 1.25e+003 hr

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