ChemSpider 2D Image | 1,6-Di-O-benzoyl-2,4-O-benzylidenehexitol | C27H26O8

1,6-Di-O-benzoyl-2,4-O-benzylidenehexitol

  • Molecular FormulaC27H26O8
  • Average mass478.491 Da
  • Monoisotopic mass478.162781 Da
  • ChemSpider ID306888

More details:

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

1,6-Di-O-benzoyl-2,4-O-benzylidenehexitol [ACD/IUPAC Name]
1,6-Di-O-benzoyl-2,4-O-benzylidènehexitol [French] [ACD/IUPAC Name]
1,6-Di-O-benzoyl-2,4-O-benzylidenhexitol [German] [ACD/IUPAC Name]
Hexitol, 2,4-O-(phenylmethylene)-, 1,6-dibenzoate [ACD/Index Name]
2-[6-(BENZOYLOXYMETHYL)-5-HYDROXY-2-PHENYL-1,3-DIOXAN-4-YL]-2-HYDROXY-ETHYL] BENZOATE
7464-39-3 [RN]
MLS003171558

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

NSC403983 [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: 673.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 103.9±3.0 kJ/mol
Flash Point: 226.2±25.0 °C
Index of Refraction: 1.599
Molar Refractivity: 125.8±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 6.41
ACD/LogD (pH 5.5): 4.46
ACD/BCF (pH 5.5): 1452.04
ACD/KOC (pH 5.5): 6381.79
ACD/LogD (pH 7.4): 4.46
ACD/BCF (pH 7.4): 1452.03
ACD/KOC (pH 7.4): 6381.75
Polar Surface Area: 112 Å2
Polarizability: 49.9±0.5 10-24cm3
Surface Tension: 53.8±3.0 dyne/cm
Molar Volume: 368.5±3.0 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) =  4.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  591.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.56E-016  (Modified Grain method)
    Subcooled liquid VP: 6.64E-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):  0.1784
       log Kow used: 4.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  91.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.66E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.035E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.38  (KowWin est)
  Log Kaw used:  -16.168  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.548
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8751
   Biowin2 (Non-Linear Model)     :   0.9942
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7908  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8694  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5003
   Biowin6 (MITI Non-Linear Model):   0.1028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1915
 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):  8.85E-012 Pa (6.64E-014 mm Hg)
  Log Koa (Koawin est  ): 20.548
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.39E+005 
       Octanol/air (Koa) model:  8.67E+007 
   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 =  73.2957 E-12 cm3/molecule-sec
      Half-Life =     0.146 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.751 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  30.95
      Log Koc:  1.491 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.200E-001  L/mol-sec
  Kb Half-Life at pH 8:      66.850  days   
  Kb Half-Life at pH 7:       1.830  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.023 (BCF = 105.4)
       log Kow used: 4.38 (estimated)

 Volatilization from Water:
    Henry LC:  1.66E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.715E+014  hours   (3.215E+013 days)
    Half-Life from Model Lake : 8.417E+015  hours   (3.507E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              49.60  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    49.12  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       0.000616        3.5          1000       
   Water     15.1            360          1000       
   Soil      80.5            720          1000       
   Sediment  4.42            3.24e+003    0          
     Persistence Time: 815 hr

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