ChemSpider 2D Image | 2,3,4,6-Tetra-O-acetyl-1,5-anhydro-1-phenylhexitol | C20H24O9

2,3,4,6-Tetra-O-acetyl-1,5-anhydro-1-phenylhexitol

  • Molecular FormulaC20H24O9
  • Average mass408.399 Da
  • Monoisotopic mass408.142029 Da
  • ChemSpider ID2696113

More details:

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

2,3,4,6-Tetra-O-acetyl-1,5-anhydro-1-phenylhexitol [ACD/IUPAC Name]
2,3,4,6-Tetra-O-acetyl-1,5-anhydro-1-phenylhexitol [German] [ACD/IUPAC Name]
2,3,4,6-Tétra-O-acétyl-1,5-anhydro-1-phénylhexitol [French] [ACD/IUPAC Name]
Hexitol, 1,5-anhydro-1-C-phenyl-, tetraacetate [ACD/Index Name]
(3,4,5-TRIACETYLOXY-6-PHENYLOXAN-2-YL)METHYL ACETATE
acetic acid (3,4,5-triacetoxy-6-phenyl-tetrahydropyran-2-yl)methyl ester

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

MLS000106407 [DBID]
SMR000103374 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 478.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.3±3.0 kJ/mol
Flash Point: 206.6±28.8 °C
Index of Refraction: 1.525
Molar Refractivity: 98.6±0.4 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 3.07
ACD/LogD (pH 5.5): 2.83
ACD/BCF (pH 5.5): 82.57
ACD/KOC (pH 5.5): 819.74
ACD/LogD (pH 7.4): 2.83
ACD/BCF (pH 7.4): 82.57
ACD/KOC (pH 7.4): 819.74
Polar Surface Area: 114 Å2
Polarizability: 39.1±0.5 10-24cm3
Surface Tension: 48.2±5.0 dyne/cm
Molar Volume: 321.6±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) =  1.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  443.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  134.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.65E-008  (Modified Grain method)
    Subcooled liquid VP: 7.2E-007 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):  165.9
       log Kow used: 1.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  567.44 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.85E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.830E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.42  (KowWin est)
  Log Kaw used:  -13.803  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.223
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0306
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8708  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1695  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0057
   Biowin6 (MITI Non-Linear Model):   0.7800
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9059
 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):  9.6E-005 Pa (7.2E-007 mm Hg)
  Log Koa (Koawin est  ): 15.223
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0313 
       Octanol/air (Koa) model:  410 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.53 
       Mackay model           :  0.714 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.1803 E-12 cm3/molecule-sec
      Half-Life =     0.201 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.414 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.622 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.041E+004
      Log Koc:  4.018 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.357E-001  L/mol-sec
  Kb Half-Life at pH 8:      14.975  days   
  Kb Half-Life at pH 7:     149.753  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.395 (BCF = 2.481)
       log Kow used: 1.42 (estimated)

 Volatilization from Water:
    Henry LC:  3.85E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.073E+012  hours   (1.281E+011 days)
    Half-Life from Model Lake : 3.353E+013  hours   (1.397E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       1.88e-008       4.83         1000       
   Water     30.1            360          1000       
   Soil      69.8            720          1000       
   Sediment  0.0689          3.24e+003    0          
     Persistence Time: 644 hr

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