ChemSpider 2D Image | (1R,3aR,4S,7aR)-1-{(3R)-7-Hydroxy-7-methyl-1-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]-3-octanyl}-7a-methyloctahydro-1H-inden-4-ol | C26H48O4

(1R,3aR,4S,7aR)-1-{(3R)-7-Hydroxy-7-methyl-1-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]-3-octanyl}-7a-methyloctahydro-1H-inden-4-ol

  • Molecular FormulaC26H48O4
  • Average mass424.657 Da
  • Monoisotopic mass424.355255 Da
  • ChemSpider ID9559641

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(1R,3aR,4S,7aR)-1-{(3R)-7-Hydroxy-7-methyl-1-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]-3-octanyl}-7a-methyloctahydro-1H-inden-4-ol [ACD/IUPAC Name]
(1R,3aR,4S,7aR)-1-{(3R)-7-Hydroxy-7-methyl-1-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]-3-octanyl}-7a-methyloctahydro-1H-inden-4-ol [German] [ACD/IUPAC Name]
(1R,3aR,4S,7aR)-1-{(3R)-7-Hydroxy-7-méthyl-1-[(4R)-2,2,5,5-tétraméthyl-1,3-dioxolan-4-yl]-3-octanyl}-7a-méthyloctahydro-1H-indén-4-ol [French] [ACD/IUPAC Name]
1,3-Dioxolane-4-heptanol, α,α,2,2,5,5-hexamethyl-ε-[(1R,3aR,4S,7aR)-octahydro-4-hydroxy-7a-methyl-1H-inden-1-yl]-, (εR,4R)- [ACD/Index Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 505.0±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 89.2±6.0 kJ/mol
Flash Point: 259.2±23.2 °C
Index of Refraction: 1.489
Molar Refractivity: 122.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.54
ACD/LogD (pH 5.5): 5.24
ACD/BCF (pH 5.5): 5661.34
ACD/KOC (pH 5.5): 16901.74
ACD/LogD (pH 7.4): 5.24
ACD/BCF (pH 7.4): 5661.34
ACD/KOC (pH 7.4): 16901.74
Polar Surface Area: 59 Å2
Polarizability: 48.6±0.5 10-24cm3
Surface Tension: 34.9±3.0 dyne/cm
Molar Volume: 424.8±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) =  7.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  468.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.07E-012  (Modified Grain method)
    Subcooled liquid VP: 6E-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):  0.0009362
       log Kow used: 7.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.073943 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.92E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.413E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.45  (KowWin est)
  Log Kaw used:  -6.795  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.245
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7263
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5549  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7313  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2310
   Biowin6 (MITI Non-Linear Model):   0.0110
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9177
 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):  8E-008 Pa (6E-010 mm Hg)
  Log Koa (Koawin est  ): 14.245
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  37.5 
       Octanol/air (Koa) model:  43.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  70.5591 E-12 cm3/molecule-sec
      Half-Life =     0.152 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.819 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  228.9
      Log Koc:  2.360 

 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 = 4.195 (BCF = 1.568e+004)
       log Kow used: 7.45 (estimated)

 Volatilization from Water:
    Henry LC:  3.92E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.078E+005  hours   (1.282E+004 days)
    Half-Life from Model Lake : 3.358E+006  hours   (1.399E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.97  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.19  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       0.013           3.64         1000       
   Water     0.756           4.32e+003    1000       
   Soil      41.8            8.64e+003    1000       
   Sediment  57.4            3.89e+004    0          
     Persistence Time: 1.11e+004 hr

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