ChemSpider 2D Image | Myoinositol hexaacetate | C18H24O12

Myoinositol hexaacetate

  • Molecular FormulaC18H24O12
  • Average mass432.376 Da
  • Monoisotopic mass432.126770 Da
  • ChemSpider ID18796604
  • defined stereocentres - 6 of 6 defined stereocentres


More details:






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

(1R,2S,3r,4R,5S,6s)-1,2,3,4,5,6-Cyclohexanehexayl hexaacetate [ACD/IUPAC Name]
(1R,2S,3r,4R,5S,6s)-1,2,3,4,5,6-Cyclohexanhexayl-hexaacetat [German] [ACD/IUPAC Name]
(1R,2S,3r,4R,5S,6s)-cyclohexane-1,2,3,4,5,6-hexayl hexaacetate
1,2,3,4,5,6-Cyclohexanehexol, hexaacetate, (1α,2α,3α,4β,5α,6β)- [ACD/Index Name]
1,2,3,4,5,6-Hexa-O-acetyl-myo-inositol
1254-38-2 [RN]
Hexaacétate de (1R,2S,3r,4R,5S,6s)-1,2,3,4,5,6-cyclohexanehexayle [French] [ACD/IUPAC Name]
Myoinositol hexaacetate
(1R,2S,3R,4R,5S,6S)-1,2,3,4,5,6-Cyclohexanehexaylhexaacetate
myo-inositol hexa-acetate
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.3±0.1 g/cm3
    Boiling Point: 471.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.5±3.0 kJ/mol
    Flash Point: 203.0±28.8 °C
    Index of Refraction: 1.488
    Molar Refractivity: 94.4±0.4 cm3
    #H bond acceptors: 12
    #H bond donors: 0
    #Freely Rotating Bonds: 12
    #Rule of 5 Violations: 1
    ACD/LogP: 2.14
    ACD/LogD (pH 5.5): 1.32
    ACD/BCF (pH 5.5): 5.96
    ACD/KOC (pH 5.5): 124.92
    ACD/LogD (pH 7.4): 1.32
    ACD/BCF (pH 7.4): 5.96
    ACD/KOC (pH 7.4): 124.92
    Polar Surface Area: 158 Å2
    Polarizability: 37.4±0.5 10-24cm3
    Surface Tension: 47.9±5.0 dyne/cm
    Molar Volume: 327.8±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) =  -0.02
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  439.83  (Adapted Stein & Brown method)
        Melting Pt (deg C):  136.39  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  6.65E-008  (Modified Grain method)
        Subcooled liquid VP: 8.78E-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):  2008
           log Kow used: -0.02 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  17411 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.44E-017  atm-m3/mole
       Group Method:   1.07E-020  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  1.884E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -0.02  (KowWin est)
      Log Kaw used:  -15.001  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  14.981
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.5868
       Biowin2 (Non-Linear Model)     :   1.0000
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   3.0849  (weeks       )
       Biowin4 (Primary Survey Model) :   4.5977  (hours-days  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   1.5653
       Biowin6 (MITI Non-Linear Model):   0.9830
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  1.6265
     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):  0.000117 Pa (8.78E-007 mm Hg)
      Log Koa (Koawin est  ): 14.981
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0256 
           Octanol/air (Koa) model:  235 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.481 
           Mackay model           :  0.672 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  28.4292 E-12 cm3/molecule-sec
          Half-Life =     0.376 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     4.515 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.576 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  2.279E+005
          Log Koc:  5.358 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  1.808E-001  L/mol-sec
      Kb Half-Life at pH 8:      44.364  days   
      Kb Half-Life at pH 7:       1.215  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 0.500 (BCF = 3.162)
           log Kow used: -0.02 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.07E-020 atm-m3/mole  (estimated by Group SAR Method)
        Half-Life from Model River: 1.138E+017  hours   (4.741E+015 days)
        Half-Life from Model Lake : 1.241E+018  hours   (5.172E+016 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       5.19e-013       9.03         1000       
       Water     38.5            360          1000       
       Soil      61.4            720          1000       
       Sediment  0.071           3.24e+003    0          
         Persistence Time: 582 hr
    
    
    
    
                        

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