ChemSpider 2D Image | 1-[(2R,4aS,4bS,6aS,6bS,9aR,10aS,10bR,12aS)-2-Hydroxy-4a,6a,8,8-tetramethylhexadecahydro-6bH-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-6b-yl]ethanone | C24H38O4

1-[(2R,4aS,4bS,6aS,6bS,9aR,10aS,10bR,12aS)-2-Hydroxy-4a,6a,8,8-tetramethylhexadecahydro-6bH-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-6b-yl]ethanone

  • Molecular FormulaC24H38O4
  • Average mass390.556 Da
  • Monoisotopic mass390.277008 Da
  • ChemSpider ID10050816
  • defined stereocentres - 9 of 9 defined stereocentres


More details:






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

1-[(2R,4aS,4bS,6aS,6bS,9aR,10aS,10bR,12aS)-2-Hydroxy-4a,6a,8,8-tetramethylhexadecahydro-6bH-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-6b-yl]ethanon [German] [ACD/IUPAC Name]
1-[(2R,4aS,4bS,6aS,6bS,9aR,10aS,10bR,12aS)-2-Hydroxy-4a,6a,8,8-tetramethylhexadecahydro-6bH-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-6b-yl]ethanone [ACD/IUPAC Name]
1-[(2R,4aS,4bS,6aS,6bS,9aR,10aS,10bR,12aS)-2-Hydroxy-4a,6a,8,8-tétraméthylhexadécahydro-6bH-naphto[2',1':4,5]indéno[1,2-d][1,3]dioxol-6b-yl]éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-[(2R,4aS,4bS,6aS,6bS,9aR,10aS,10bR,12aS)-hexadecahydro-2-hydroxy-4a,6a,8,8-tetramethyl-6bH-naphth[2',1':4,5]indeno[1,2-d][1,3]dioxol-6b-yl]- [ACD/Index Name]
401797-51-1 [RN]
C24H38O4

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

ZINC04084079 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 486.7±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 86.7±6.0 kJ/mol
Flash Point: 158.4±19.4 °C
Index of Refraction: 1.524
Molar Refractivity: 107.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 5.05
ACD/LogD (pH 5.5): 4.53
ACD/BCF (pH 5.5): 1630.73
ACD/KOC (pH 5.5): 6934.59
ACD/LogD (pH 7.4): 4.53
ACD/BCF (pH 7.4): 1630.73
ACD/KOC (pH 7.4): 6934.59
Polar Surface Area: 56 Å2
Polarizability: 42.7±0.5 10-24cm3
Surface Tension: 39.1±3.0 dyne/cm
Molar Volume: 351.9±3.0 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) =  4.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  446.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.53E-010  (Modified Grain method)
    Subcooled liquid VP: 7.72E-009 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):  1.274
       log Kow used: 4.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  152.75 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.20E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.172E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.62  (KowWin est)
  Log Kaw used:  -8.883  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.503
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7033
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6077  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7582  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3370
   Biowin6 (MITI Non-Linear Model):   0.0132
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3957
 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):  1.03E-006 Pa (7.72E-009 mm Hg)
  Log Koa (Koawin est  ): 13.503
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.91 
       Octanol/air (Koa) model:  7.82 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.9896 E-12 cm3/molecule-sec
      Half-Life =     0.181 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.176 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  181.2
      Log Koc:  2.258 

 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 = 2.861 (BCF = 725.5)
       log Kow used: 4.62 (estimated)

 Volatilization from Water:
    Henry LC:  3.2E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.616E+007  hours   (1.507E+006 days)
    Half-Life from Model Lake : 3.945E+008  hours   (1.644E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              62.16  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    61.60  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       0.00588         4.35         1000       
   Water     3.75            4.32e+003    1000       
   Soil      88.6            8.64e+003    1000       
   Sediment  7.6             3.89e+004    0          
     Persistence Time: 7.85e+003 hr




                    

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