ChemSpider 2D Image | (3aR,5R,6S,6aR)-5-[(4S)-2,2-Dimethyl-1,3-dioxolan-4-yl]-6-[(4-isopropoxybenzyl)oxy]-2,2-dimethyltetrahydrofuro[2,3-d][1,3]dioxole | C22H32O7

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

  • Molecular FormulaC22H32O7
  • Average mass408.485 Da
  • Monoisotopic mass408.214813 Da
  • ChemSpider ID17462877

  • defined stereocentres - 4 of 5 defined stereocentres

More details:

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

(3aR,5R,6S,6aR)-5-[(4S)-2,2-Dimethyl-1,3-dioxolan-4-yl]-6-[(4-isopropoxybenzyl)oxy]-2,2-dimethyltetrahydrofuro[2,3-d][1,3]dioxol [German] [ACD/IUPAC Name]
(3aR,5R,6S,6aR)-5-[(4S)-2,2-Dimethyl-1,3-dioxolan-4-yl]-6-[(4-isopropoxybenzyl)oxy]-2,2-dimethyltetrahydrofuro[2,3-d][1,3]dioxole [ACD/IUPAC Name]
(3aR,5R,6S,6aR)-5-[(4S)-2,2-Diméthyl-1,3-dioxolan-4-yl]-6-[(4-isopropoxybenzyl)oxy]-2,2-diméthyltétrahydrofuro[2,3-d][1,3]dioxole [French] [ACD/IUPAC Name]
(3aR,5R,6S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6-[(4-propan-2-yloxyphenyl)methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
295779-60-1 [RN]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 477.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.3±3.0 kJ/mol
    Flash Point: 187.0±28.6 °C
    Index of Refraction: 1.537
    Molar Refractivity: 106.8±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.43
    ACD/LogD (pH 5.5): 4.13
    ACD/BCF (pH 5.5): 808.21
    ACD/KOC (pH 5.5): 4195.73
    ACD/LogD (pH 7.4): 4.13
    ACD/BCF (pH 7.4): 808.21
    ACD/KOC (pH 7.4): 4195.73
    Polar Surface Area: 65 Å2
    Polarizability: 42.3±0.5 10-24cm3
    Surface Tension: 43.3±5.0 dyne/cm
    Molar Volume: 341.9±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) =  3.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  447.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.2E-008  (Modified Grain method)
    Subcooled liquid VP: 5.69E-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):  2.598
       log Kow used: 3.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.462 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.72E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.483E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.53  (KowWin est)
  Log Kaw used:  -13.715  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.245
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.7670
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7621  (months      )
   Biowin4 (Primary Survey Model) :   2.9702  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1529
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1530
 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):  7.59E-005 Pa (5.69E-007 mm Hg)
  Log Koa (Koawin est  ): 17.245
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0395 
       Octanol/air (Koa) model:  4.32E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.588 
       Mackay model           :  0.76 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  95.7393 E-12 cm3/molecule-sec
      Half-Life =     0.112 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.341 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.674 (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 = 2.022 (BCF = 105.1)
       log Kow used: 3.53 (estimated)

 Volatilization from Water:
    Henry LC:  4.72E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.507E+012  hours   (1.045E+011 days)
    Half-Life from Model Lake : 2.735E+013  hours   (1.14E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              13.73  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.54  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       6.69e-009       2.68         1000       
   Water     9.15            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.849           1.3e+004     0          
     Persistence Time: 2.84e+003 hr

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