ChemSpider 2D Image | PINITOL DIACETONIDE | C13H22O6

PINITOL DIACETONIDE

  • Molecular FormulaC13H22O6
  • Average mass274.310 Da
  • Monoisotopic mass274.141632 Da
  • ChemSpider ID17344566

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(3aR,4S,5S,5aR,8aR,8bR)-5-Methoxy-2,2,7,7-tetramethylhexahydro[1,3]dioxolo[4,5-e][1,3]benzodioxol-4-ol [German] [ACD/IUPAC Name]
(3aR,4S,5S,5aR,8aR,8bR)-5-Methoxy-2,2,7,7-tetramethylhexahydro[1,3]dioxolo[4,5-e][1,3]benzodioxol-4-ol [ACD/IUPAC Name]
(3aR,4S,5S,5aR,8aR,8bR)-5-Méthoxy-2,2,7,7-tétraméthylhexahydro[1,3]dioxolo[4,5-e][1,3]benzodioxol-4-ol [French] [ACD/IUPAC Name]
1,2:5,6-Bis-O-(1-methylethylidene)-3-methyl-1D-chiro-inositol
1,3-Dioxolo[4,5-e][1,3]benzodioxol-4-ol, hexahydro-5-methoxy-2,2,7,7-tetramethyl-, (3aR,4S,5S,5aR,8aR,8bR)- [ACD/Index Name]
57819-56-4 [RN]
MFCD00272689 [MDL number]
PINITOL DIACETONIDE
(3aR,4S,5S,5aR,8aR,8bR)-5-Methoxy-2,2,7,7-tetramethylhexahydro-2H,7H-benzo[1,2-d:3,4-d']bis[1,3]dioxol-4-ol
1 2:5 6-BIS-O-(1-METHYLETHYLIDENE)-3-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

532347_ALDRICH [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 374.1±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 71.9±6.0 kJ/mol
Flash Point: 180.1±27.9 °C
Index of Refraction: 1.514
Molar Refractivity: 66.2±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.68
ACD/LogD (pH 5.5): 1.93
ACD/BCF (pH 5.5): 17.35
ACD/KOC (pH 5.5): 268.39
ACD/LogD (pH 7.4): 1.93
ACD/BCF (pH 7.4): 17.35
ACD/KOC (pH 7.4): 268.39
Polar Surface Area: 66 Å2
Polarizability: 26.3±0.5 10-24cm3
Surface Tension: 42.4±5.0 dyne/cm
Molar Volume: 220.0±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) =  1.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  343.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  120.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.71E-007  (Modified Grain method)
    Subcooled liquid VP: 7.81E-006 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):  3493
       log Kow used: 1.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9489e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.85E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.000E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.41  (KowWin est)
  Log Kaw used:  -13.121  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.531
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.3290
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2853  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2258  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2765
   Biowin6 (MITI Non-Linear Model):   0.0081
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1470
 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):  0.00104 Pa (7.81E-006 mm Hg)
  Log Koa (Koawin est  ): 14.531
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00288 
       Octanol/air (Koa) model:  83.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0943 
       Mackay model           :  0.187 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  76.8832 E-12 cm3/molecule-sec
      Half-Life =     0.139 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.669 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.141 (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 = 0.386 (BCF = 2.43)
       log Kow used: 1.41 (estimated)

 Volatilization from Water:
    Henry LC:  1.85E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.242E+011  hours   (2.184E+010 days)
    Half-Life from Model Lake : 5.718E+012  hours   (2.383E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       2.43e-008       3.34         1000       
   Water     34.6            900          1000       
   Soil      65.3            1.8e+003     1000       
   Sediment  0.0834          8.1e+003     0          
     Persistence Time: 1.16e+003 hr

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