ChemSpider 2D Image | 1,2,3-Tri-O-acetyl-5-S-acetyl-5-thio-D-arabinofuranose | C13H18O8S

1,2,3-Tri-O-acetyl-5-S-acetyl-5-thio-D-arabinofuranose

  • Molecular FormulaC13H18O8S
  • Average mass334.342 Da
  • Monoisotopic mass334.072235 Da
  • ChemSpider ID9242758

  • defined stereocentres - 3 of 4 defined stereocentres

More details:

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

1,2,3-Tri-O-acetyl-5-S-acetyl-5-thio-D-arabinofuranose [ACD/IUPAC Name]
1,2,3-Tri-O-acetyl-5-S-acetyl-5-thio-D-arabinofuranose [German] [ACD/IUPAC Name]
1,2,3-Tri-O-acétyl-5-S-acétyl-5-thio-D-arabinofuranose [French] [ACD/IUPAC Name]
D-Arabinofuranose, 5-thio-, tetraacetate [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 416.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.9±3.0 kJ/mol
Flash Point: 197.9±16.7 °C
Index of Refraction: 1.507
Molar Refractivity: 75.5±0.4 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 1.39
ACD/LogD (pH 5.5): 1.17
ACD/BCF (pH 5.5): 4.56
ACD/KOC (pH 5.5): 103.13
ACD/LogD (pH 7.4): 1.17
ACD/BCF (pH 7.4): 4.56
ACD/KOC (pH 7.4): 103.13
Polar Surface Area: 131 Å2
Polarizability: 30.0±0.5 10-24cm3
Surface Tension: 47.9±5.0 dyne/cm
Molar Volume: 253.7±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) =  -0.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  379.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  78.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.94E-006  (Modified Grain method)
    Subcooled liquid VP: 2.59E-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):  4.119e+004
       log Kow used: -0.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.6796e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.28E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.480E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.85  (KowWin est)
  Log Kaw used:  -13.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.431
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7636
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8723  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0425  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8510
   Biowin6 (MITI Non-Linear Model):   0.5236
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9599
 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):  0.00345 Pa (2.59E-005 mm Hg)
  Log Koa (Koawin est  ): 12.431
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000869 
       Octanol/air (Koa) model:  0.662 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0304 
       Mackay model           :  0.065 
       Octanol/air (Koa) model:  0.981 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.3131 E-12 cm3/molecule-sec
      Half-Life =     0.279 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.350 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0477 (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]:
  Total Kb for pH > 8 at 25 deg C :  1.588E+000  L/mol-sec
  Kb Half-Life at pH 8:       5.052  days   
  Kb Half-Life at pH 7:      50.516  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.85 (estimated)

 Volatilization from Water:
    Henry LC:  1.28E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.364E+011  hours   (3.485E+010 days)
    Half-Life from Model Lake : 9.124E+012  hours   (3.802E+011 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       3.11e-008       6.7          1000       
   Water     38.9            360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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