ChemSpider 2D Image | (3R,4aR,6aS,10aS,10bR)-3-Ethyl-5,10b-dimethyl-3,4,4a,6a,7,8,9,10,10a,10b-decahydro-1H-benzo[h]isochromen-1-one | C17H26O2

(3R,4aR,6aS,10aS,10bR)-3-Ethyl-5,10b-dimethyl-3,4,4a,6a,7,8,9,10,10a,10b-decahydro-1H-benzo[h]isochromen-1-one

  • Molecular FormulaC17H26O2
  • Average mass262.387 Da
  • Monoisotopic mass262.193268 Da
  • ChemSpider ID112579

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(3R,4aR,6aS,10aS,10bR)-3-Ethyl-5,10b-dimethyl-3,4,4a,6a,7,8,9,10,10a,10b-decahydro-1H-benzo[h]isochromen-1-on [German] [ACD/IUPAC Name]
(3R,4aR,6aS,10aS,10bR)-3-Ethyl-5,10b-dimethyl-3,4,4a,6a,7,8,9,10,10a,10b-decahydro-1H-benzo[h]isochromen-1-one [ACD/IUPAC Name]
(3R,4aR,6aS,10aS,10bR)-3-Éthyl-5,10b-diméthyl-3,4,4a,6a,7,8,9,10,10a,10b-décahydro-1H-benzo[h]isochromén-1-one [French] [ACD/IUPAC Name]
1H-Naphtho[1,2-c]pyran-1-one, 3-ethyl-3,4,4a,6a,7,8,9,10,10a,10b-decahydro-5,10b-dimethyl-, (3R,4aR,6aS,10aS,10bR)- [ACD/Index Name]
(3R,4Ar,6aS,10aS,10bR)-3-ethyl-5,10b-dimethyl-4,4a,6a,7,8,9,10,10a-octahydro-3H-benzo[h]isochromen-1-one
143605-57-6 [RN]
1H-Naphtho(1,2-c)pyran-1-one, 3-ethyl-3,4,4a,6a,7,8,9,10,10a,10b-decahydro-5,10b-dimethyl-, (3α,4aβ,6abta,10aβ,10bα)-(+)-

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

PI 200 [DBID]
PI-200 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 384.6±41.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.3±3.0 kJ/mol
Flash Point: 161.6±25.0 °C
Index of Refraction: 1.493
Molar Refractivity: 76.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.74
ACD/LogD (pH 5.5): 4.70
ACD/BCF (pH 5.5): 2185.56
ACD/KOC (pH 5.5): 8551.77
ACD/LogD (pH 7.4): 4.70
ACD/BCF (pH 7.4): 2185.56
ACD/KOC (pH 7.4): 8551.77
Polar Surface Area: 26 Å2
Polarizability: 30.1±0.5 10-24cm3
Surface Tension: 31.6±3.0 dyne/cm
Molar Volume: 261.5±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) =  4.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  367.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  111.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.11E-006  (Modified Grain method)
    Subcooled liquid VP: 5.07E-005 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):  4.611
       log Kow used: 4.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.46588 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.24E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.324E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.26  (KowWin est)
  Log Kaw used:  -1.473  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.733
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6129
   Biowin2 (Non-Linear Model)     :   0.8374
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5474  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5447  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5481
   Biowin6 (MITI Non-Linear Model):   0.2644
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0548
 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):  0.00676 Pa (5.07E-005 mm Hg)
  Log Koa (Koawin est  ): 5.733
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000444 
       Octanol/air (Koa) model:  1.33E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0158 
       Mackay model           :  0.0343 
       Octanol/air (Koa) model:  1.06E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 109.7608 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.169 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.025 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.369E+004
      Log Koc:  4.137 

 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 = 2.583 (BCF = 382.7)
       log Kow used: 4.26 (estimated)

 Volatilization from Water:
    Henry LC:  0.000824 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.804  hours
    Half-Life from Model Lake :      166.4  hours   (6.934 days)

 Removal In Wastewater Treatment:
    Total removal:              54.52  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    39.07  percent
    Total to Air:               15.09  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0393          0.502        1000       
   Water     9.45            900          1000       
   Soil      86.4            1.8e+003     1000       
   Sediment  4.08            8.1e+003     0          
     Persistence Time: 952 hr

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