ChemSpider 2D Image | 3-[(4aR,4bS,6aS,6bS,9aR,10aS,10bR)-2-Hydroxy-4a,6a,8,8-tetramethyl-1,2,3,4,4a,4b,5,6,6a,9a,10,10a,10b,11-tetradecahydro-6bH-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-6b-yl]-3-oxopropanal | C25H36O5

3-[(4aR,4bS,6aS,6bS,9aR,10aS,10bR)-2-Hydroxy-4a,6a,8,8-tetramethyl-1,2,3,4,4a,4b,5,6,6a,9a,10,10a,10b,11-tetradecahydro-6bH-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-6b-yl]-3-oxopropanal

  • Molecular FormulaC25H36O5
  • Average mass416.550 Da
  • Monoisotopic mass416.256287 Da
  • ChemSpider ID17467903

  • defined stereocentres - 7 of 8 defined stereocentres

More details:

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

3-[(4aR,4bS,6aS,6bS,9aR,10aS,10bR)-2-Hydroxy-4a,6a,8,8-tetramethyl-1,2,3,4,4a,4b,5,6,6a,9a,10,10a,10b,11-tetradecahydro-6bH-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-6b-yl]-3-oxopropanal [ACD/IUPAC Name]
3-[(4aR,4bS,6aS,6bS,9aR,10aS,10bR)-2-Hydroxy-4a,6a,8,8-tetramethyl-1,2,3,4,4a,4b,5,6,6a,9a,10,10a,10b,11-tetradecahydro-6bH-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-6b-yl]-3-oxopropanal [German] [ACD/IUPAC Name]
3-[(4aR,4bS,6aS,6bS,9aR,10aS,10bR)-2-Hydroxy-4a,6a,8,8-tétraméthyl-1,2,3,4,4a,4b,5,6,6a,9a,10,10a,10b,11-tétradécahydro-6bH-naphto[2',1':4,5]indéno[1,2-d][1,3]dioxol-6b-yl]-3-oxopropanal [French] [ACD/IUPAC Name]
6bH-Naphth[2',1':4,5]indeno[1,2-d][1,3]dioxole-6b-propanal, 1,2,3,4,4a,4b,5,6,6a,9a,10,10a,10b,11-tetradecahydro-2-hydroxy-4a,6a,8,8-tetramethyl-β-oxo-, (4aR,4bS,6aS,6bS,9aR,10aS,10bR)- [ACD/Index Name]
312962-56-4 [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: 532.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.2 mmHg at 25°C
    Enthalpy of Vaporization: 93.0±6.0 kJ/mol
    Flash Point: 175.3±23.6 °C
    Index of Refraction: 1.565
    Molar Refractivity: 112.7±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.91
    ACD/LogD (pH 5.5): 4.13
    ACD/BCF (pH 5.5): 643.67
    ACD/KOC (pH 5.5): 2703.72
    ACD/LogD (pH 7.4): 2.58
    ACD/BCF (pH 7.4): 18.17
    ACD/KOC (pH 7.4): 76.31
    Polar Surface Area: 73 Å2
    Polarizability: 44.7±0.5 10-24cm3
    Surface Tension: 49.0±5.0 dyne/cm
    Molar Volume: 345.8±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) =  3.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  491.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.84E-012  (Modified Grain method)
    Subcooled liquid VP: 3.4E-010 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):  7.405
       log Kow used: 3.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1708.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.06E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.842E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.54  (KowWin est)
  Log Kaw used:  -11.903  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.443
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4310
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5726  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9174  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6941
   Biowin6 (MITI Non-Linear Model):   0.1199
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1606
 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):  4.53E-008 Pa (3.4E-010 mm Hg)
  Log Koa (Koawin est  ): 15.443
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  66.2 
       Octanol/air (Koa) model:  681 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 206.5856 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.621 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  40.75
      Log Koc:  1.610 

 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 = 2.026 (BCF = 106.2)
       log Kow used: 3.54 (estimated)

 Volatilization from Water:
    Henry LC:  3.06E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.905E+010  hours   (1.627E+009 days)
    Half-Life from Model Lake :  4.26E+011  hours   (1.775E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              13.97  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.78  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       0.000192        0.932        1000       
   Water     4.77            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.58            3.89e+004    0          
     Persistence Time: 7.52e+003 hr

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