ChemSpider 2D Image | 1,2:3,4:5,6-TRI-O-ISOPROPYLIDENE-D-MANNITOL | C15H26O6

1,2:3,4:5,6-TRI-O-ISOPROPYLIDENE-D-MANNITOL

  • Molecular FormulaC15H26O6
  • Average mass302.363 Da
  • Monoisotopic mass302.172943 Da
  • ChemSpider ID9121808

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(4R,4'R,4''R,5'R)-2,2,2',2',2'',2''-Hexamethyl-4,4':5',4''-ter(1,3-dioxolane)
(4R,4'R,4''R,5'R)-2,2,2',2',2'',2''-Hexamethyl-4,4':5',4''-ter-1,3-dioxolan [German] [ACD/IUPAC Name]
(4R,4'R,4''R,5'R)-2,2,2',2',2'',2''-Hexamethyl-4,4':5',4''-ter-1,3-dioxolane [ACD/IUPAC Name]
(4R,4'R,4''R,5'R)-2,2,2',2',2'',2''-Hexaméthyl-4,4':5',4''-ter-1,3-dioxolane [French] [ACD/IUPAC Name]
1,2:3,4:5,6-TRI-O-ISOPROPYLIDENE-D-MANNITOL
3969-59-3 [RN]
(4R,5R)-4,5-bis[(4R)-2,2-Dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane
[3969-59-3] [RN]
MFCD00192537 [MDL number]
SS-4330

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 342.8±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 56.3±3.0 kJ/mol
    Flash Point: 132.2±27.8 °C
    Index of Refraction: 1.459
    Molar Refractivity: 75.2±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.63
    ACD/LogD (pH 5.5): 2.13
    ACD/BCF (pH 5.5): 24.50
    ACD/KOC (pH 5.5): 343.57
    ACD/LogD (pH 7.4): 2.13
    ACD/BCF (pH 7.4): 24.50
    ACD/KOC (pH 7.4): 343.57
    Polar Surface Area: 55 Å2
    Polarizability: 29.8±0.5 10-24cm3
    Surface Tension: 39.5±3.0 dyne/cm
    Molar Volume: 275.0±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) =  2.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  345.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  124.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.62E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000351 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):  45.66
       log Kow used: 2.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1915.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.85E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.154E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.83  (KowWin est)
  Log Kaw used:  -10.494  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.324
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -2.0324
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8426  (months      )
   Biowin4 (Primary Survey Model) :   2.8927  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1160
   Biowin6 (MITI Non-Linear Model):   0.0038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2698
 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):  0.0468 Pa (0.000351 mm Hg)
  Log Koa (Koawin est  ): 13.324
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.41E-005 
       Octanol/air (Koa) model:  5.18 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00231 
       Mackay model           :  0.0051 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.6594 E-12 cm3/molecule-sec
      Half-Life =     0.186 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.226 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00371 (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 = 1.478 (BCF = 30.07)
       log Kow used: 2.83 (estimated)

 Volatilization from Water:
    Henry LC:  7.85E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.297E+009  hours   (5.404E+007 days)
    Half-Life from Model Lake : 1.415E+010  hours   (5.895E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               4.48  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.37  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       4.13e-006       4.45         1000       
   Water     11.7            1.44e+003    1000       
   Soil      88.1            2.88e+003    1000       
   Sediment  0.198           1.3e+004     0          
     Persistence Time: 2.6e+003 hr

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