ChemSpider 2D Image | 6-(Benzyloxy)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyltetrahydrofuro[2,3-d][1,3]dioxole | C19H26O6

6-(Benzyloxy)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyltetrahydrofuro[2,3-d][1,3]dioxole

  • Molecular FormulaC19H26O6
  • Average mass350.406 Da
  • Monoisotopic mass350.172943 Da
  • ChemSpider ID88380

More details:

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

6-(Benzyloxy)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyltetrahydrofuro[2,3-d][1,3]dioxol [German] [ACD/IUPAC Name]
6-(Benzyloxy)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyltetrahydrofuro[2,3-d][1,3]dioxole [ACD/IUPAC Name]
6-(Benzyloxy)-5-(2,2-diméthyl-1,3-dioxolan-4-yl)-2,2-diméthyltétrahydrofuro[2,3-d][1,3]dioxole [French] [ACD/IUPAC Name]
18685-18-2 [RN]
4-19-00-06106 [Beilstein]
αD-Galactofuranose, 1,2:5,6-bis-O-(1-methylethylidene)-3-O-(phenylmethyl)-

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

BRN 0043822 [DBID]
NSC56267 [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: 422.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 65.1±3.0 kJ/mol
Flash Point: 168.3±28.6 °C
Index of Refraction: 1.548
Molar Refractivity: 91.2±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.64
ACD/LogD (pH 5.5): 3.61
ACD/BCF (pH 5.5): 324.83
ACD/KOC (pH 5.5): 2185.00
ACD/LogD (pH 7.4): 3.61
ACD/BCF (pH 7.4): 324.83
ACD/KOC (pH 7.4): 2185.00
Polar Surface Area: 55 Å2
Polarizability: 36.1±0.5 10-24cm3
Surface Tension: 44.2±5.0 dyne/cm
Molar Volume: 287.3±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) =  2.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  407.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  156.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.49E-007  (Modified Grain method)
    Subcooled liquid VP: 5.44E-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):  41.31
       log Kow used: 2.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  122.06 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.53E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.779E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.55  (KowWin est)
  Log Kaw used:  -12.732  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.282
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.7432
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9705  (months      )
   Biowin4 (Primary Survey Model) :   2.9817  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1173
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8832
 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):  0.000725 Pa (5.44E-006 mm Hg)
  Log Koa (Koawin est  ): 15.282
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00414 
       Octanol/air (Koa) model:  470 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.13 
       Mackay model           :  0.249 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.2171 E-12 cm3/molecule-sec
      Half-Life =     0.172 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.063 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.189 (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 = 1.260 (BCF = 18.19)
       log Kow used: 2.55 (estimated)

 Volatilization from Water:
    Henry LC:  4.53E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.419E+011  hours   (1.008E+010 days)
    Half-Life from Model Lake : 2.639E+012  hours   (1.1E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               3.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.14  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       3.04e-008       4.13         1000       
   Water     14.1            1.44e+003    1000       
   Soil      85.8            2.88e+003    1000       
   Sediment  0.133           1.3e+004     0          
     Persistence Time: 2.41e+003 hr

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