ChemSpider 2D Image | 4-(Butyryloxy)-2,5,6-trihydroxy-1,3-cyclohexanediyl dibenzoate | C24H26O9

4-(Butyryloxy)-2,5,6-trihydroxy-1,3-cyclohexanediyl dibenzoate

  • Molecular FormulaC24H26O9
  • Average mass458.458 Da
  • Monoisotopic mass458.157684 Da
  • ChemSpider ID3664146

More details:

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

4-(Butyryloxy)-2,5,6-trihydroxy-1,3-cyclohexandiyl-dibenzoat [German] [ACD/IUPAC Name]
4-(Butyryloxy)-2,5,6-trihydroxy-1,3-cyclohexanediyl dibenzoate [ACD/IUPAC Name]
Butanoic acid, 2,4-bis(benzoyloxy)-3,5,6-trihydroxycyclohexyl ester [ACD/Index Name]
Dibenzoate de 4-(butyryloxy)-2,5,6-trihydroxy-1,3-cyclohexanediyle [French] [ACD/IUPAC Name]
1D-1-O-Butyryl-4,6-O-dibenzoyl-myo-inositol

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

Density: 1.4±0.1 g/cm3
Boiling Point: 631.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 98.1±3.0 kJ/mol
Flash Point: 213.3±25.0 °C
Index of Refraction: 1.611
Molar Refractivity: 115.0±0.4 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 4.56
ACD/LogD (pH 5.5): 3.23
ACD/BCF (pH 5.5): 168.41
ACD/KOC (pH 5.5): 1365.34
ACD/LogD (pH 7.4): 3.23
ACD/BCF (pH 7.4): 168.40
ACD/KOC (pH 7.4): 1365.30
Polar Surface Area: 140 Å2
Polarizability: 45.6±0.5 10-24cm3
Surface Tension: 65.8±5.0 dyne/cm
Molar Volume: 331.5±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) =  1.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  579.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.06E-016  (Modified Grain method)
    Subcooled liquid VP: 4.44E-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):  110.4
       log Kow used: 1.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4854.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.10E-018  atm-m3/mole
   Group Method:   1.51E-026  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.126E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.26  (KowWin est)
  Log Kaw used:  -15.603  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.863
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.7842
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1306  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2713  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.1189
   Biowin6 (MITI Non-Linear Model):   0.7200
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.4411
 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):  5.92E-012 Pa (4.44E-014 mm Hg)
  Log Koa (Koawin est  ): 16.863
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.07E+005 
       Octanol/air (Koa) model:  1.79E+004 
   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 =  50.5531 E-12 cm3/molecule-sec
      Half-Life =     0.212 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.539 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    :  2417
      Log Koc:  3.383 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.446E-002  L/mol-sec
  Kb Half-Life at pH 8:     232.782  days   
  Kb Half-Life at pH 7:       6.373  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.271 (BCF = 1.866)
       log Kow used: 1.26 (estimated)

 Volatilization from Water:
    Henry LC:  6.1E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.055E+014  hours   (8.563E+012 days)
    Half-Life from Model Lake : 2.242E+015  hours   (9.342E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       0.00422         5.08         1000       
   Water     32.1            360          1000       
   Soil      67.8            720          1000       
   Sediment  0.0689          3.24e+003    0          
     Persistence Time: 626 hr

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