ChemSpider 2D Image | 3,4-O-ISOPROPYLIDENE-D-MANNITOL | C9H18O6

3,4-O-ISOPROPYLIDENE-D-MANNITOL

  • Molecular FormulaC9H18O6
  • Average mass222.236 Da
  • Monoisotopic mass222.110336 Da
  • ChemSpider ID5444977

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1R,1'R)-1,1'-((4R,5R)-2,2-Dimethyl-1,3-dioxolane-4,5-diyl)bis(ethane-1,2-diol)
3,4-O-Isopropyliden-D-mannitol [German] [ACD/IUPAC Name]
3,4-O-ISOPROPYLIDENE-D-MANNITOL [ACD/IUPAC Name]
3,4-O-Isopropylidène-D-mannitol [French] [ACD/IUPAC Name]
3969-84-4 [RN]
D-Mannitol, 3,4-O-(1-methylethylidene)- [ACD/Index Name]
MFCD00075122 [MDL number]
(+)-3,4-O-isopropylidene-D-mannitol
(1R)-1-[(4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
(1r,1r)-1,1-((4r,5r)-2,2-dimethyl-1,3-dioxolane-4,5-diyl)bis(ethane-1,2-diol)
More...

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

338176_ALDRICH [DBID]
ZINC04088235 [DBID]
  • Experimental Physico-chemical Properties

    • Experimental Melting Point:

      86 °C TCI I0489
      85-88 °C (Literature) Indofine [04-1879]
      85-88 °C Alfa Aesar
      87 °C Jean-Claude Bradley Open Melting Point Dataset 3365
      85-88 °C Alfa Aesar B21070
      85-88 °C (Literature) Indofine [04-1879] , [04-1879]
      85-88 °C Sigma-Aldrich ALDRICH-338176
  • Predicted Physico-chemical Properties
  • Miscellaneous

    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar B21070

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

Density: 1.3±0.1 g/cm3
Boiling Point: 438.8±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 80.3±6.0 kJ/mol
Flash Point: 219.2±24.6 °C
Index of Refraction: 1.510
Molar Refractivity: 51.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -1.49
ACD/LogD (pH 5.5): -1.39
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.19
ACD/LogD (pH 7.4): -1.39
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.19
Polar Surface Area: 99 Å2
Polarizability: 20.2±0.5 10-24cm3
Surface Tension: 52.0±3.0 dyne/cm
Molar Volume: 170.4±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) =  -0.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  379.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  133.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.15E-008  (Modified Grain method)
    Subcooled liquid VP: 1.42E-007 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):  3.442e+004
       log Kow used: -0.01 (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 :   2.18E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.770E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.01  (KowWin est)
  Log Kaw used:  -11.050  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.040
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3980
   Biowin2 (Non-Linear Model)     :   0.0140
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1185  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8720  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7893
   Biowin6 (MITI Non-Linear Model):   0.6793
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1584
 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):  1.89E-005 Pa (1.42E-007 mm Hg)
  Log Koa (Koawin est  ): 11.040
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.158 
       Octanol/air (Koa) model:  0.0269 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.851 
       Mackay model           :  0.927 
       Octanol/air (Koa) model:  0.683 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.0156 E-12 cm3/molecule-sec
      Half-Life =     0.202 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.421 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.889 (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: -0.01 (estimated)

 Volatilization from Water:
    Henry LC:  2.18E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.004E+009  hours   (1.668E+008 days)
    Half-Life from Model Lake : 4.368E+010  hours   (1.82E+009 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       3.87e-005       4.84         1000       
   Water     38.5            360          1000       
   Soil      61.4            720          1000       
   Sediment  0.071           3.24e+003    0          
     Persistence Time: 582 hr

Click to predict properties on the Chemicalize site


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