ChemSpider 2D Image | (3aR,5R,6S,6aR)-5-[(4S)-2,2-Dimethyl-1,3-dioxolan-4-yl]-6-[(4-isobutoxybenzyl)oxy]-2,2-dimethyltetrahydrofuro[2,3-d][1,3]dioxole | C23H34O7

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

  • Molecular FormulaC23H34O7
  • Average mass422.512 Da
  • Monoisotopic mass422.230438 Da
  • ChemSpider ID17462789
  • 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-isobutoxybenzyl)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-isobutoxybenzyl)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-isobutoxybenzyl)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-(2-methylpropoxy)phenyl]methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
449797-22-2 [RN]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 489.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 72.7±3.0 kJ/mol
    Flash Point: 190.5±28.6 °C
    Index of Refraction: 1.535
    Molar Refractivity: 111.4±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.96
    ACD/LogD (pH 5.5): 4.56
    ACD/BCF (pH 5.5): 1714.26
    ACD/KOC (pH 5.5): 7187.03
    ACD/LogD (pH 7.4): 4.56
    ACD/BCF (pH 7.4): 1714.26
    ACD/KOC (pH 7.4): 7187.03
    Polar Surface Area: 65 Å2
    Polarizability: 44.2±0.5 10-24cm3
    Surface Tension: 43.1±5.0 dyne/cm
    Molar Volume: 358.1±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) =  4.03
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  459.03  (Adapted Stein & Brown method)
        Melting Pt (deg C):  193.02  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  5.04E-009  (Modified Grain method)
        Subcooled liquid VP: 2.93E-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):  0.8088
           log Kow used: 4.03 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  2.842 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   6.27E-016  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.464E-009 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.03  (KowWin est)
      Log Kaw used:  -13.591  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  17.621
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :  -1.7737
       Biowin2 (Non-Linear Model)     :   0.0000
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.7311  (recalcitrant)
       Biowin4 (Primary Survey Model) :   2.9499  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.1452
       Biowin6 (MITI Non-Linear Model):   0.0004
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -2.1270
     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):  3.91E-005 Pa (2.93E-007 mm Hg)
      Log Koa (Koawin est  ): 17.621
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0768 
           Octanol/air (Koa) model:  1.03E+005 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.735 
           Mackay model           :  0.86 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  97.7031 E-12 cm3/molecule-sec
          Half-Life =     0.109 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.314 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.798 (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 = 2.400 (BCF = 251.1)
           log Kow used: 4.03 (estimated)
    
     Volatilization from Water:
        Henry LC:  6.27E-016 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.919E+012  hours   (7.998E+010 days)
        Half-Life from Model Lake : 2.094E+013  hours   (8.725E+011 days)
    
     Removal In Wastewater Treatment:
        Total removal:              31.45  percent
        Total biodegradation:        0.33  percent
        Total sludge adsorption:    31.12  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       5.14e-009       2.63         1000       
       Water     4.02            4.32e+003    1000       
       Soil      94.1            8.64e+003    1000       
       Sediment  1.87            3.89e+004    0          
         Persistence Time: 8.14e+003 hr
    
    
    
    
                        

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