ChemSpider 2D Image | (1R,3R,4R,6S)-4,5,6-Tris(benzyloxy)-1,2,3-cyclohexanetriol | C27H30O6

(1R,3R,4R,6S)-4,5,6-Tris(benzyloxy)-1,2,3-cyclohexanetriol

  • Molecular FormulaC27H30O6
  • Average mass450.523 Da
  • Monoisotopic mass450.204254 Da
  • ChemSpider ID2299797

  • defined stereocentres - 4 of 6 defined stereocentres

More details:

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

(1R,3R,4R,6S)-4,5,6-Tris(benzyloxy)-1,2,3-cyclohexanetriol [ACD/IUPAC Name]
(1R,3R,4R,6S)-4,5,6-Tris(benzyloxy)-1,2,3-cyclohexanetriol [French] [ACD/IUPAC Name]
(1R,3R,4R,6S)-4,5,6-Tris(benzyloxy)-1,2,3-cyclohexantriol [German] [ACD/IUPAC Name]
1,2,3-Cyclohexanetriol, 4,5,6-tris(phenylmethoxy)-, (1R,3R,4R,6S)- [ACD/Index Name]
1,5,6-Tobmi
1,5,6-Tri-O-benzylmyoinositol
1,5,6-Tri-O-benzyl-myo-inositol
131233-70-0 [RN]
D-myo-Inositol, 1,5,6-tris-O-(phenylmethyl)-

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

Density: 1.3±0.1 g/cm3
Boiling Point: 591.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.8±3.0 kJ/mol
Flash Point: 311.7±30.1 °C
Index of Refraction: 1.633
Molar Refractivity: 125.5±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 6.75
ACD/LogD (pH 5.5): 4.38
ACD/BCF (pH 5.5): 1255.40
ACD/KOC (pH 5.5): 5750.51
ACD/LogD (pH 7.4): 4.38
ACD/BCF (pH 7.4): 1255.39
ACD/KOC (pH 7.4): 5750.48
Polar Surface Area: 88 Å2
Polarizability: 49.8±0.5 10-24cm3
Surface Tension: 61.2±5.0 dyne/cm
Molar Volume: 351.2±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) =  4.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  602.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.84E-017  (Modified Grain method)
    Subcooled liquid VP: 6.95E-015 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):  0.2752
       log Kow used: 4.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1231.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.52E-018  atm-m3/mole
   Group Method:   5.23E-029  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.964E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.37  (KowWin est)
  Log Kaw used:  -15.647  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.017
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3514
   Biowin2 (Non-Linear Model)     :   0.0072
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7235  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5715  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1095
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0996
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  9.27E-013 Pa (6.95E-015 mm Hg)
  Log Koa (Koawin est  ): 20.017
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.24E+006 
       Octanol/air (Koa) model:  2.55E+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 = 116.5762 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.101 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    :  233.9
      Log Koc:  2.369 

 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 = 2.663 (BCF = 460.6)
       log Kow used: 4.37 (estimated)

 Volatilization from Water:
    Henry LC:  5.52E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.251E+014  hours   (9.381E+012 days)
    Half-Life from Model Lake : 2.456E+015  hours   (1.023E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              49.06  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    48.59  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       0.00791         2.2          1000       
   Water     10.8            900          1000       
   Soil      83.2            1.8e+003     1000       
   Sediment  6.02            8.1e+003     0          
     Persistence Time: 1.84e+003 hr

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