ChemSpider 2D Image | (3aR,5R,6S,6aR)-5-[(4S)-2,2-Dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-(nonyloxy)tetrahydrofuro[2,3-d][1,3]dioxole | C21H38O6

(3aR,5R,6S,6aR)-5-[(4S)-2,2-Dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-(nonyloxy)tetrahydrofuro[2,3-d][1,3]dioxole

  • Molecular FormulaC21H38O6
  • Average mass386.523 Da
  • Monoisotopic mass386.266846 Da
  • ChemSpider ID17462160

  • 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]-2,2-dimethyl-6-(nonyloxy)tetrahydrofuro[2,3-d][1,3]dioxol [German] [ACD/IUPAC Name]
(3aR,5R,6S,6aR)-5-[(4S)-2,2-Dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-(nonyloxy)tetrahydrofuro[2,3-d][1,3]dioxole [ACD/IUPAC Name]
(3aR,5R,6S,6aR)-5-[(4S)-2,2-Diméthyl-1,3-dioxolan-4-yl]-2,2-diméthyl-6-(nonyloxy)tétrahydrofuro[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-NONOXY-3A,5,6,6A-TETRAHYDROFURO[2,3-D][1,3]DIOXOLE
353495-07-5 [RN]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 437.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.7±3.0 kJ/mol
    Flash Point: 166.7±28.6 °C
    Index of Refraction: 1.490
    Molar Refractivity: 103.5±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 1
    ACD/LogP: 6.74
    ACD/LogD (pH 5.5): 6.29
    ACD/BCF (pH 5.5): 35337.31
    ACD/KOC (pH 5.5): 62691.59
    ACD/LogD (pH 7.4): 6.29
    ACD/BCF (pH 7.4): 35337.31
    ACD/KOC (pH 7.4): 62691.59
    Polar Surface Area: 55 Å2
    Polarizability: 41.0±0.5 10-24cm3
    Surface Tension: 37.8±5.0 dyne/cm
    Molar Volume: 357.8±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) =  4.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  416.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.48E-007  (Modified Grain method)
    Subcooled liquid VP: 8.28E-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):  0.3155
       log Kow used: 4.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8537 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.41E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.610E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.77  (KowWin est)
  Log Kaw used:  -10.655  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.425
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.7801
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1671  (months      )
   Biowin4 (Primary Survey Model) :   3.1938  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1856
   Biowin6 (MITI Non-Linear Model):   0.0047
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8063
 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):  0.0011 Pa (8.28E-006 mm Hg)
  Log Koa (Koawin est  ): 15.425
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00272 
       Octanol/air (Koa) model:  653 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0894 
       Mackay model           :  0.179 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  71.0846 E-12 cm3/molecule-sec
      Half-Life =     0.150 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.806 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.134 (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 = 1.970 (BCF = 93.3)
       log Kow used: 4.77 (estimated)

 Volatilization from Water:
    Henry LC:  5.41E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.128E+009  hours   (8.865E+007 days)
    Half-Life from Model Lake : 2.321E+010  hours   (9.671E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              69.10  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    68.48  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       2.53e-006       3.61         1000       
   Water     6.96            1.44e+003    1000       
   Soil      80.3            2.88e+003    1000       
   Sediment  12.8            1.3e+004     0          
     Persistence Time: 3.27e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement