ChemSpider 2D Image | {5-[(2,2-Dimethyl-1,3-dioxolan-4-yl)(methoxy)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl}methanol | C13H24O6

{5-[(2,2-Dimethyl-1,3-dioxolan-4-yl)(methoxy)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl}methanol

  • Molecular FormulaC13H24O6
  • Average mass276.326 Da
  • Monoisotopic mass276.157288 Da
  • ChemSpider ID469148

More details:






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

{5-[(2,2-Dimethyl-[1,3]dioxolan-4-yl)-methoxy-methyl]-2,2-dimethyl-[1,3]dioxolan-4-yl}-methanol
{5-[(2,2-Dimethyl-1,3-dioxolan-4-yl)(methoxy)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl}methanol [ACD/IUPAC Name]
{5-[(2,2-Dimethyl-1,3-dioxolan-4-yl)(methoxy)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl}methanol [German] [ACD/IUPAC Name]
{5-[(2,2-Diméthyl-1,3-dioxolan-4-yl)(méthoxy)méthyl]-2,2-diméthyl-1,3-dioxolan-4-yl}méthanol [French] [ACD/IUPAC Name]
2,3:5,6-Diacetone-4-O-methylmannitol
2,3;5,6-Diacetone-4-O-methylmannitol

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

Density: 1.1±0.1 g/cm3
Boiling Point: 366.3±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 70.9±6.0 kJ/mol
Flash Point: 175.3±26.5 °C
Index of Refraction: 1.453
Molar Refractivity: 67.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.70
ACD/LogD (pH 5.5): 0.80
ACD/BCF (pH 5.5): 2.40
ACD/KOC (pH 5.5): 65.17
ACD/LogD (pH 7.4): 0.80
ACD/BCF (pH 7.4): 2.40
ACD/KOC (pH 7.4): 65.17
Polar Surface Area: 66 Å2
Polarizability: 26.9±0.5 10-24cm3
Surface Tension: 31.3±3.0 dyne/cm
Molar Volume: 251.5±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) =  1.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  346.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  115.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.46E-007  (Modified Grain method)
    Subcooled liquid VP: 6.56E-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):  2830
       log Kow used: 1.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.035e+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 :   4.19E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.087E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.50  (KowWin est)
  Log Kaw used:  -12.766  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.266
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.3299
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2809  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2229  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2516
   Biowin6 (MITI Non-Linear Model):   0.0196
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5252
 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):  0.000875 Pa (6.56E-006 mm Hg)
  Log Koa (Koawin est  ): 14.266
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00343 
       Octanol/air (Koa) model:  45.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.11 
       Mackay model           :  0.215 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.6582 E-12 cm3/molecule-sec
      Half-Life =     0.168 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.016 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.163 (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 = 0.458 (BCF = 2.869)
       log Kow used: 1.50 (estimated)

 Volatilization from Water:
    Henry LC:  4.19E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.323E+011  hours   (9.678E+009 days)
    Half-Life from Model Lake : 2.534E+012  hours   (1.056E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       5.46e-008       4.03         1000       
   Water     32.9            900          1000       
   Soil      67              1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.19e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement