ChemSpider 2D Image | (2R,2'R,3R,3'R,4S,4'S,5S,5'S,6R,6'R)-6,6'-Bis(hydroxymethyl)octahydro-2H,2'H-2,2'-bipyran-2,2',3,3',4,4',5,5'-octol | C12H22O12

(2R,2'R,3R,3'R,4S,4'S,5S,5'S,6R,6'R)-6,6'-Bis(hydroxymethyl)octahydro-2H,2'H-2,2'-bipyran-2,2',3,3',4,4',5,5'-octol

  • Molecular FormulaC12H22O12
  • Average mass358.296 Da
  • Monoisotopic mass358.111115 Da
  • ChemSpider ID9058128

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(2R,2'R,3R,3'R,4S,4'S,5S,5'S,6R,6'R)-6,6'-Bis(hydroxymethyl)octahydro-2H,2'H-2,2'-bipyran-2,2',3,3',4,4',5,5'-octol [ACD/IUPAC Name]
(2R,2'R,3R,3'R,4S,4'S,5S,5'S,6R,6'R)-6,6'-Bis(hydroxymethyl)octahydro-2H,2'H-2,2'-bipyran-2,2',3,3',4,4',5,5'-octol [German] [ACD/IUPAC Name]
(2R,2'R,3R,3'R,4S,4'S,5S,5'S,6R,6'R)-6,6'-Bis(hydroxyméthyl)octahydro-2H,2'H-2,2'-bipyran-2,2',3,3',4,4',5,5'-octol [French] [ACD/IUPAC Name]

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

Density: 2.0±0.1 g/cm3
Boiling Point: 687.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.9 mmHg at 25°C
Enthalpy of Vaporization: 115.3±6.0 kJ/mol
Flash Point: 369.7±31.5 °C
Index of Refraction: 1.745
Molar Refractivity: 72.4±0.3 cm3
#H bond acceptors: 12
#H bond donors: 10
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 2
ACD/LogP: 0.62
ACD/LogD (pH 5.5): -2.92
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.92
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 221 Å2
Polarizability: 28.7±0.5 10-24cm3
Surface Tension: 127.9±3.0 dyne/cm
Molar Volume: 178.5±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) =  -0.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  635.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  276.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.77E-019  (Modified Grain method)
    Subcooled liquid VP: 5.15E-016 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):  7712
       log Kow used: -0.17 (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 :   1.35E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.361E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.17  (KowWin est)
  Log Kaw used:  -21.258  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.088
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7842
   Biowin2 (Non-Linear Model)     :   0.0310
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2456  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0400  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.2719
   Biowin6 (MITI Non-Linear Model):   0.6507
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0828
 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):  6.87E-014 Pa (5.15E-016 mm Hg)
  Log Koa (Koawin est  ): 21.088
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.37E+007 
       Octanol/air (Koa) model:  3.01E+008 
   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 = 144.8013 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.886 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    :  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: -0.17 (estimated)

 Volatilization from Water:
    Henry LC:  1.35E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.209E+019  hours   (3.421E+018 days)
    Half-Life from Model Lake : 8.956E+020  hours   (3.731E+019 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       1.07e-006       1.77         1000       
   Water     38.6            360          1000       
   Soil      61.3            720          1000       
   Sediment  0.0711          3.24e+003    0          
     Persistence Time: 581 hr

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