ChemSpider 2D Image | (1aR,3S,4aS,7S,8aS)-3-[(1S,2R,3R)-3-[(2R,5S)-5,6-Dimethyl-2-heptanyl]-2-(2-hydroxyethyl)-2-methylcyclopentyl]-7-hydroxy-4a-methylhexahydro-1aH-naphtho[1,8a-b]oxiren-4(4aH)-one | C28H48O4

(1aR,3S,4aS,7S,8aS)-3-[(1S,2R,3R)-3-[(2R,5S)-5,6-Dimethyl-2-heptanyl]-2-(2-hydroxyethyl)-2-methylcyclopentyl]-7-hydroxy-4a-methylhexahydro-1aH-naphtho[1,8a-b]oxiren-4(4aH)-one

  • Molecular FormulaC28H48O4
  • Average mass448.678 Da
  • Monoisotopic mass448.355255 Da
  • ChemSpider ID555085

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(1aR,3S,4aS,7S,8aS)-3-[(1S,2R,3R)-3-[(2R,5S)-5,6-Dimethyl-2-heptanyl]-2-(2-hydroxyethyl)-2-methylcyclopentyl]-7-hydroxy-4a-methylhexahydro-1aH-naphtho[1,8a-b]oxiren-4(4aH)-on [German] [ACD/IUPAC Name]
(1aR,3S,4aS,7S,8aS)-3-[(1S,2R,3R)-3-[(2R,5S)-5,6-Dimethyl-2-heptanyl]-2-(2-hydroxyethyl)-2-methylcyclopentyl]-7-hydroxy-4a-methylhexahydro-1aH-naphtho[1,8a-b]oxiren-4(4aH)-one [ACD/IUPAC Name]
(1aR,3S,4aS,7S,8aS)-3-[(1S,2R,3R)-3-[(2R,5S)-5,6-Diméthyl-2-heptanyl]-2-(2-hydroxyéthyl)-2-méthylcyclopentyl]-7-hydroxy-4a-méthylhexahydro-1aH-naphto[1,8a-b]oxirén-4(4aH)-one [French] [ACD/IUPAC Name]
(1aR,3S,4aS,7S,8aS)-3-[(1S,2R,3R)-3-[(2R,5S)-5,6-Dimethylheptan-2-yl]-2-(2-hydroxyethyl)-2-methylcyclopentyl]-7-hydroxy-4a-methylhexahydro-1aH-naphtho[1,8a-b]oxiren-4(4aH)-one
3H-Naphth[1,8a-b]oxiren-4(4aH)-one, hexahydro-7-hydroxy-3-[(1S,2R,3R)-2-(2-hydroxyethyl)-2-methyl-3-[(1R,4S)-1,4,5-trimethylhexyl]cyclopentyl]-4a-methyl-, (1aR,3S,4aS,7S,8aS)- [ACD/Index Name]
rel-(1aR,3S,4aS,7S,8aS)-7-hydroxy-3-{(1S,2R,3R)-2-(2-hydroxyethyl)-2-methyl-3-[(1R,4S)-1,4,5-trimethylhexyl]cyclopentyl}-4a-methylhexahydro-1aH-naphtho[1,8a-b]oxiren-4(4aH)-one
(24S*)-3β,11-Dihydroxy-5β,6β-epoxy-24-methyl-9,11-secocholestan-9-one
7-Hydroxy-3-[2-(2-hydroxy-ethyl)-2-methyl-3-(1,4,5-trimethyl-hexyl)-cyclopentyl]-4a-methyl-hexahydro-1-oxa-cyclopropa[d]naphthalen-4-one
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL483640/

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

Density: 1.1±0.1 g/cm3
Boiling Point: 563.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 97.2±6.0 kJ/mol
Flash Point: 176.7±22.2 °C
Index of Refraction: 1.530
Molar Refractivity: 128.3±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.74
ACD/LogD (pH 5.5): 5.22
ACD/BCF (pH 5.5): 5486.15
ACD/KOC (pH 5.5): 16525.69
ACD/LogD (pH 7.4): 5.22
ACD/BCF (pH 7.4): 5486.15
ACD/KOC (pH 7.4): 16525.69
Polar Surface Area: 70 Å2
Polarizability: 50.9±0.5 10-24cm3
Surface Tension: 43.3±5.0 dyne/cm
Molar Volume: 415.5±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) =  6.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  517.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.38E-013  (Modified Grain method)
    Subcooled liquid VP: 1.7E-011 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):  0.003873
       log Kow used: 6.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.2594 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.32E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.104E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.55  (KowWin est)
  Log Kaw used:  -9.468  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.018
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0409
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8600  (months      )
   Biowin4 (Primary Survey Model) :   2.9670  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2503
   Biowin6 (MITI Non-Linear Model):   0.0149
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9441
 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):  2.27E-009 Pa (1.7E-011 mm Hg)
  Log Koa (Koawin est  ): 16.018
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.32E+003 
       Octanol/air (Koa) model:  2.56E+003 
   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 =  57.4955 E-12 cm3/molecule-sec
      Half-Life =     0.186 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.232 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1115
      Log Koc:  3.047 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  2.130E+000  L/mol-sec
  Ka Half-Life at pH 7:      37.669  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.343 (BCF = 2.204e+004)
       log Kow used: 6.55 (estimated)

 Volatilization from Water:
    Henry LC:  8.32E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.491E+008  hours   (6.211E+006 days)
    Half-Life from Model Lake : 1.626E+009  hours   (6.775E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.50  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.72  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       0.0364          4.46         1000       
   Water     1.83            1.44e+003    1000       
   Soil      34.7            2.88e+003    1000       
   Sediment  63.5            1.3e+004     0          
     Persistence Time: 4.6e+003 hr

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