ChemSpider 2D Image | 1,2-O-Cyclohexylidene-myo-inositol | C12H20O6

1,2-O-Cyclohexylidene-myo-inositol

  • Molecular FormulaC12H20O6
  • Average mass260.284 Da
  • Monoisotopic mass260.125977 Da
  • ChemSpider ID9033497

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(3aR,4S,5R,6R,7S,7aS)-Hexahydrospiro[1,3-benzodioxole-2,1'-cyclohexane]-4,5,6,7-tetrol [ACD/IUPAC Name]
(3aR,4S,5R,6R,7S,7aS)-Hexahydrospiro[1,3-benzodioxole-2,1'-cyclohexane]-4,5,6,7-tetrol [German] [ACD/IUPAC Name]
(3aR,4S,5R,6R,7S,7aS)-Hexahydrospiro[1,3-benzodioxole-2,1'-cyclohexane]-4,5,6,7-tétrol [French] [ACD/IUPAC Name]
1,2-O-Cyclohexylidene-myo-inositol
6763-47-9 [RN]
Spiro[1,3-benzodioxole-2,1'-cyclohexane]-4,5,6,7-tetrol, hexahydro-, (3aR,4S,5R,6R,7S,7aS)- [ACD/Index Name]
(3aS,4S,5R,6R,7S,7aR)-Spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4,5,6,7-tetrol
[6763-47-9] [RN]
1,2-O-Cyclohexylidene myo-Inositol
2,3-O-Cyclohexylidene-myo-inositol
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point: 466.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.6 mmHg at 25°C
    Enthalpy of Vaporization: 84.0±6.0 kJ/mol
    Flash Point: 235.9±28.7 °C
    Index of Refraction: 1.605
    Molar Refractivity: 61.0±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 4
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 1.78
    ACD/LogD (pH 5.5): 0.78
    ACD/BCF (pH 5.5): 2.30
    ACD/KOC (pH 5.5): 63.16
    ACD/LogD (pH 7.4): 0.78
    ACD/BCF (pH 7.4): 2.30
    ACD/KOC (pH 7.4): 63.16
    Polar Surface Area: 99 Å2
    Polarizability: 24.2±0.5 10-24cm3
    Surface Tension: 71.5±5.0 dyne/cm
    Molar Volume: 177.1±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) =  1.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  421.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.51E-010  (Modified Grain method)
    Subcooled liquid VP: 6.79E-009 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):  1137
       log Kow used: 1.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.93E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.561E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.48  (KowWin est)
  Log Kaw used:  -11.392  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.872
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3799
   Biowin2 (Non-Linear Model)     :   0.0082
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0344  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8171  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8262
   Biowin6 (MITI Non-Linear Model):   0.4058
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1550
 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):  9.05E-007 Pa (6.79E-009 mm Hg)
  Log Koa (Koawin est  ): 12.872
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.31 
       Octanol/air (Koa) model:  1.83 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  76.8479 E-12 cm3/molecule-sec
      Half-Life =     0.139 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.670 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (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]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.437 (BCF = 2.734)
       log Kow used: 1.48 (estimated)

 Volatilization from Water:
    Henry LC:  9.93E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.512E+009  hours   (3.964E+008 days)
    Half-Life from Model Lake : 1.038E+011  hours   (4.324E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       0.000315        3.34         1000       
   Water     29.4            360          1000       
   Soil      70.5            720          1000       
   Sediment  0.0691          3.24e+003    0          
     Persistence Time: 650 hr

    Click to predict properties on the Chemicalize site


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