ChemSpider 2D Image | 1-[(3S,3aS,5aR,7R,9aR,9bS)-7-(2-Hydroxyethyl)-3a-methyldodecahydro-1H-cyclopenta[a]naphthalen-3-yl]ethanone | C18H30O2

1-[(3S,3aS,5aR,7R,9aR,9bS)-7-(2-Hydroxyethyl)-3a-methyldodecahydro-1H-cyclopenta[a]naphthalen-3-yl]ethanone

  • Molecular FormulaC18H30O2
  • Average mass278.430 Da
  • Monoisotopic mass278.224579 Da
  • ChemSpider ID112671

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

1-[(3S,3aS,5aR,7R,9aR,9bS)-7-(2-Hydroxyéthyl)-3a-méthyldodécahydro-1H-cyclopenta[a]naphtalén-3-yl]éthanone [French] [ACD/IUPAC Name]
1-[(3S,3aS,5aR,7R,9aR,9bS)-7-(2-Hydroxyethyl)-3a-methyldodecahydro-1H-cyclopenta[a]naphthalen-3-yl]ethanone [ACD/IUPAC Name]
1-[(3S,3aS,5aR,7R,9aR,9bS)-7-(2-Hydroxyethyl)-3a-methyldodecahydro-1H-cyclopenta[a]naphthalin-3-yl]ethanon [German] [ACD/IUPAC Name]
Ethanone, 1-[(3S,3aS,5aR,7R,9aR,9bS)-dodecahydro-7-(2-hydroxyethyl)-3a-methyl-1H-benz[e]inden-3-yl]- [ACD/Index Name]
1-((3S,3aS,5aR,7R,9aR,9bS)-7-(2-hydroxyethyl)-3a-methyl-dodecahydro-1H-cyclopenta[a]naphthalen-3-yl)ethanone
1-(7-(2-hydroxyethyl)dodecahydro-3a-methyl-1H-benz(e)inden-3-yl)ethanone
1-[(3S,3AS,5AR,7R,9AR,9BS)-7-(2-HYDROXYETHYL)-3A-METHYL-DODECAHYDRO-1H-CYCLOPENTA[A]NAPHTHALEN-3-YL]ETHAN-1-ONE
1-[(3S,3AS,5AR,7R,9AR,9BS)-7-(2-HYDROXYETHYL)-3A-METHYL-DODECAHYDROCYCLOPENTA[A]NAPHTHALEN-3-YL]ETHANONE
145551-68-4 [RN]
BI-1
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 396.0±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 74.7±6.0 kJ/mol
Flash Point: 169.1±13.0 °C
Index of Refraction: 1.502
Molar Refractivity: 80.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.93
ACD/LogD (pH 5.5): 3.75
ACD/BCF (pH 5.5): 415.99
ACD/KOC (pH 5.5): 2608.21
ACD/LogD (pH 7.4): 3.75
ACD/BCF (pH 7.4): 415.99
ACD/KOC (pH 7.4): 2608.21
Polar Surface Area: 37 Å2
Polarizability: 32.0±0.5 10-24cm3
Surface Tension: 36.1±3.0 dyne/cm
Molar Volume: 273.7±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) =  3.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  371.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  129.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.16E-007  (Modified Grain method)
    Subcooled liquid VP: 1.27E-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):  56.19
       log Kow used: 3.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.574 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-008  atm-m3/mole
   Group Method:   4.77E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.563E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.48  (KowWin est)
  Log Kaw used:  -6.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.831
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5966
   Biowin2 (Non-Linear Model)     :   0.1188
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5092  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3998  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5302
   Biowin6 (MITI Non-Linear Model):   0.2027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5073
 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):  0.000169 Pa (1.27E-006 mm Hg)
  Log Koa (Koawin est  ): 9.831
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0177 
       Octanol/air (Koa) model:  0.00166 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.39 
       Mackay model           :  0.586 
       Octanol/air (Koa) model:  0.117 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.2298 E-12 cm3/molecule-sec
      Half-Life =     0.342 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.110 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.488 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  868.9
      Log Koc:  2.939 

 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 = 1.982 (BCF = 95.84)
       log Kow used: 3.48 (estimated)

 Volatilization from Water:
    Henry LC:  4.77E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.048E+006  hours   (8.534E+004 days)
    Half-Life from Model Lake : 2.234E+007  hours   (9.31E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              12.58  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.40  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       0.00596         8.22         1000       
   Water     11.8            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  0.812           8.1e+003     0          
     Persistence Time: 1.81e+003 hr

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