ChemSpider 2D Image | (1R,2R,3R,4S,5R)-6,8-Dioxabicyclo[3.2.1]octane-2,3,4-triol | C6H10O5

(1R,2R,3R,4S,5R)-6,8-Dioxabicyclo[3.2.1]octane-2,3,4-triol

  • Molecular FormulaC6H10O5
  • Average mass162.141 Da
  • Monoisotopic mass162.052826 Da
  • ChemSpider ID1379414

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(1R,2R,3R,4S,5R)-6,8-Dioxabicyclo[3.2.1]octan-2,3,4-triol [German] [ACD/IUPAC Name]
(1R,2R,3R,4S,5R)-6,8-Dioxabicyclo[3.2.1]octane-2,3,4-triol [ACD/IUPAC Name]
(1R,2R,3R,4S,5R)-6,8-Dioxabicyclo[3.2.1]octane-2,3,4-triol [French] [ACD/IUPAC Name]
10339-42-1 [RN]
B-D-IDOPYRANOSE, 1,6-ANHYDRO-

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

ZINC02083262 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 383.8±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 73.1±6.0 kJ/mol
Flash Point: 185.9±27.9 °C
Index of Refraction: 1.620
Molar Refractivity: 33.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.04
ACD/LogD (pH 5.5): -0.68
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 10.13
ACD/LogD (pH 7.4): -0.68
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 10.13
Polar Surface Area: 79 Å2
Polarizability: 13.4±0.5 10-24cm3
Surface Tension: 70.7±3.0 dyne/cm
Molar Volume: 96.0±3.0 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) =  -1.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  313.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  91.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.47E-007  (Modified Grain method)
    MP  (exp database):  183 deg C
    VP  (exp database):  7.50E-08 mm Hg at 25 deg C
    Subcooled liquid VP: 2.74E-006 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7.81e+005
       log Kow used: -1.25 (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 :   1.42E-013  atm-m3/mole
   Group Method:   1.51E-020  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.479E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.25  (KowWin est)
  Log Kaw used:  -11.236  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.986
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4518
   Biowin2 (Non-Linear Model)     :   0.0574
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3034  (days-weeks  )
   Biowin4 (Primary Survey Model) :   3.9827  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7981
   Biowin6 (MITI Non-Linear Model):   0.5578
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7971
 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):  0.000365 Pa (2.74E-006 mm Hg)
  Log Koa (Koawin est  ): 9.986
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00821 
       Octanol/air (Koa) model:  0.00238 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.229 
       Mackay model           :  0.396 
       Octanol/air (Koa) model:  0.16 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.7705 E-12 cm3/molecule-sec
      Half-Life =     0.203 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.432 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.313 (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: -1.25 (estimated)

 Volatilization from Water:
    Henry LC:  1.42E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.25E+009  hours   (2.188E+008 days)
    Half-Life from Model Lake : 5.727E+010  hours   (2.386E+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       7.85e-006       4.86         1000       
   Water     34.4            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr

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