ChemSpider 2D Image | D-(-)-bornesitol | C7H14O6

D-(-)-bornesitol

  • Molecular FormulaC7H14O6
  • Average mass194.182 Da
  • Monoisotopic mass194.079041 Da
  • ChemSpider ID10254649
  • defined stereocentres - 6 of 6 defined stereocentres


More details:






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

D-(-)-bornesitol
(-)-bornesitol
(1R,2R,3S,4S,5R,6S)-6-Methoxy-1,2,3,4,5-cyclohexanepentol [ACD/IUPAC Name]
(1R,2R,3S,4S,5R,6S)-6-Méthoxy-1,2,3,4,5-cyclohexanepentol [French] [ACD/IUPAC Name]
(1R,2R,3S,4S,5R,6S)-6-Methoxy-1,2,3,4,5-cyclohexanpentol [German] [ACD/IUPAC Name]
1,2,3,4,5-Cyclohexanepentol, 6-methoxy-, (1α,2α,3β,4α,5β,6α)- [ACD/Index Name]
1D-1-O-methyl-myo-inositol
1-O-Methyl-myo-inositol
Bornesitol [Wiki]
(1R,2R,3S,4S,5R,6S)-6-methoxycyclohexane-1,2,3,4,5-pentol
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  • Miscellaneous
    • Chemical Class:

      A member of the class of methyl <ital>myo</ital>-inositols that is cyclohexane-1,2,3,4,5-pentol substituted by a methoxy group at position 6 (the 1<stereo>R</stereo>,2<stereo>R</stereo>,3<stereo>S</st ereo>,4<stereo>S</stereo>,5<stereo>R</stereo>,6<stereo>S</stereo>-isomer). ChEBI CHEBI:18427

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point: 317.2±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 64.8±6.0 kJ/mol
Flash Point: 145.6±27.9 °C
Index of Refraction: 1.588
Molar Refractivity: 41.7±0.4 cm3
#H bond acceptors: 6
#H bond donors: 5
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: -0.74
ACD/LogD (pH 5.5): -1.89
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.24
ACD/LogD (pH 7.4): -1.89
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.24
Polar Surface Area: 110 Å2
Polarizability: 16.5±0.5 10-24cm3
Surface Tension: 83.2±5.0 dyne/cm
Molar Volume: 123.8±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) =  -2.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  382.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  134.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.35E-009  (Modified Grain method)
    Subcooled liquid VP: 1.17E-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):  1e+006
       log Kow used: -2.10 (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 :   1.02E-013  atm-m3/mole
   Group Method:   1.28E-027  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.389E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.10  (KowWin est)
  Log Kaw used:  -11.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.280
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1014
   Biowin2 (Non-Linear Model)     :   0.9177
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.5612  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2051  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0167
   Biowin6 (MITI Non-Linear Model):   0.7457
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.3998
 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):  1.56E-005 Pa (1.17E-007 mm Hg)
  Log Koa (Koawin est  ): 9.280
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.192 
       Octanol/air (Koa) model:  0.000468 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.874 
       Mackay model           :  0.939 
       Octanol/air (Koa) model:  0.0361 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  70.7962 E-12 cm3/molecule-sec
      Half-Life =     0.151 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.813 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.907 (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 = 0.500 (BCF = 3.162)
       log Kow used: -2.10 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.999E+009  hours   (3.333E+008 days)
    Half-Life from Model Lake : 8.726E+010  hours   (3.636E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       3.23e-005       3.63         1000       
   Water     34.5            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr




                    

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