ChemSpider 2D Image | (3aR,5R,6S,6aR)-5-[(4R)-2,2-Dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyltetrahydrofuro[2,3-d][1,3]dioxol-6-yl acetate | C14H22O7

(3aR,5R,6S,6aR)-5-[(4R)-2,2-Dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyltetrahydrofuro[2,3-d][1,3]dioxol-6-yl acetate

  • Molecular FormulaC14H22O7
  • Average mass302.320 Da
  • Monoisotopic mass302.136566 Da
  • ChemSpider ID104938

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(3aR,5R,6S,6aR)-5-[(4R)-2,2-Dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyltetrahydrofuro[2,3-d][1,3]dioxol-6-yl acetate [ACD/IUPAC Name]
(3aR,5R,6S,6aR)-5-[(4R)-2,2-Dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyltetrahydrofuro[2,3-d][1,3]dioxol-6-yl-acetat [German] [ACD/IUPAC Name]
Acétate de (3aR,5R,6S,6aR)-5-[(4R)-2,2-diméthyl-1,3-dioxolan-4-yl]-2,2-diméthyltétrahydrofuro[2,3-d][1,3]dioxol-6-yle [French] [ACD/IUPAC Name]
(3AR,5R,6S,6aR)-5-((R)-2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyltetrahydrofuro[2,3-d][1,3]dioxol-6-yl acetate
(3aR,5R,6S,6aR)-5-[(4R)-1,3-Dioxolan-4-yl]tetrahydrofuro[2,3-d][1,3]dioxol-6-ylacetate
(3AR,5R,6S,6AR)-5-[(4R)-2,2-DIMETHYL-1,3-DIOXOLAN-4-YL]-2,2-DIMETHYL-TETRAHYDROFURO[2,3-D][1,3]DIOXOL-6-YL ACETATE
[16713-80-7] [RN]
1-(5-methyl-2-nitrophenyl)-4-imidazolecarboxylic acid ethyl ester
1,2,5,6-Di-O-isopropylidene-a-D-glucofuranose 3-acetate
1,2:5,6-Bis-O-(1-methylethylidene)-α-D-glucofuranose acetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 0033303 [DBID]
ZINC04262412 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 350.6±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.5±3.0 kJ/mol
    Flash Point: 151.4±27.9 °C
    Index of Refraction: 1.502
    Molar Refractivity: 71.2±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.52
    ACD/LogD (pH 5.5): 2.04
    ACD/BCF (pH 5.5): 20.94
    ACD/KOC (pH 5.5): 307.05
    ACD/LogD (pH 7.4): 2.04
    ACD/BCF (pH 7.4): 20.94
    ACD/KOC (pH 7.4): 307.05
    Polar Surface Area: 72 Å2
    Polarizability: 28.2±0.5 10-24cm3
    Surface Tension: 41.4±5.0 dyne/cm
    Molar Volume: 241.3±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) =  1.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  349.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  122.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.48E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000138 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):  1256
       log Kow used: 1.14 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  9070 mg/L (20 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5736.3 mg/L
    Wat Sol (Exper. database match) =  9070.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.687E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.14  (KowWin est)
  Log Kaw used:  -12.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.472
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.3269
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2037  (months      )
   Biowin4 (Primary Survey Model) :   3.2849  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3830
   Biowin6 (MITI Non-Linear Model):   0.0217
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2674
 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):  0.0184 Pa (0.000138 mm Hg)
  Log Koa (Koawin est  ): 13.472
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000163 
       Octanol/air (Koa) model:  7.28 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00585 
       Mackay model           :  0.0129 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.2639 E-12 cm3/molecule-sec
      Half-Life =     0.247 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.967 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00937 (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]:
  Total Kb for pH > 8 at 25 deg C :  9.082E-002  L/mol-sec
  Kb Half-Life at pH 8:      88.325  days   
  Kb Half-Life at pH 7:       2.418  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.180 (BCF = 1.515)
       log Kow used: 1.14 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.93E+010  hours   (3.721E+009 days)
    Half-Life from Model Lake : 9.742E+011  hours   (4.059E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       1.18e-007       5.93         1000       
   Water     41.3            1.44e+003    1000       
   Soil      58.6            2.88e+003    1000       
   Sediment  0.0915          1.3e+004     0          
     Persistence Time: 1.33e+003 hr

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