ChemSpider 2D Image | b-Oplopenone | C15H24O

b-Oplopenone

  • Molecular FormulaC15H24O
  • Average mass220.350 Da
  • Monoisotopic mass220.182709 Da
  • ChemSpider ID16737074

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

1-[(1S,3aR,7S,7aS)-4-methylidene-7-(propan-2-yl)octahydro-1H-inden-1-yl]ethanone
1-[(1S,3aR,7S,7aS)-7-Isopropyl-4-methyleneoctahydro-1H-inden-1-yl]ethanone [ACD/IUPAC Name]
1-[(1S,3aR,7S,7aS)-7-Isopropyl-4-méthylèneoctahydro-1H-indén-1-yl]éthanone [French] [ACD/IUPAC Name]
1-[(1S,3aR,7S,7aS)-7-Isopropyl-4-methylenoctahydro-1H-inden-1-yl]ethanon [German] [ACD/IUPAC Name]
b-Oplopenone
Ethanone, 1-[(1S,3aR,7S,7aS)-octahydro-4-methylene-7-(1-methylethyl)-1H-inden-1-yl]- [ACD/Index Name]
??-oplopenone
28305-60-4 [RN]
oplopenone
β-oplopenone

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

Density: 0.9±0.1 g/cm3
Boiling Point: 301.1±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.1±3.0 kJ/mol
Flash Point: 122.9±17.0 °C
Index of Refraction: 1.485
Molar Refractivity: 67.0±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.43
ACD/LogD (pH 5.5): 4.49
ACD/BCF (pH 5.5): 1526.65
ACD/KOC (pH 5.5): 6614.84
ACD/LogD (pH 7.4): 4.49
ACD/BCF (pH 7.4): 1526.65
ACD/KOC (pH 7.4): 6614.84
Polar Surface Area: 17 Å2
Polarizability: 26.5±0.5 10-24cm3
Surface Tension: 31.2±5.0 dyne/cm
Molar Volume: 233.7±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) =  4.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  279.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  50.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00595  (Modified Grain method)
    Subcooled liquid VP: 0.0102 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):  7.268
       log Kow used: 4.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.5123 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.54E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.374E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.30  (KowWin est)
  Log Kaw used:  -1.984  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.284
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6495
   Biowin2 (Non-Linear Model)     :   0.3605
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6897  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5076  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2659
   Biowin6 (MITI Non-Linear Model):   0.0719
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4297
 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):  1.36 Pa (0.0102 mm Hg)
  Log Koa (Koawin est  ): 6.284
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.21E-006 
       Octanol/air (Koa) model:  4.72E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.97E-005 
       Mackay model           :  0.000176 
       Octanol/air (Koa) model:  3.78E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  74.7796 E-12 cm3/molecule-sec
      Half-Life =     0.143 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.716 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000128 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2367
      Log Koc:  3.374 

 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 = 2.612 (BCF = 409.4)
       log Kow used: 4.30 (estimated)

 Volatilization from Water:
    Henry LC:  0.000254 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      4.937  hours
    Half-Life from Model Lake :      178.3  hours   (7.43 days)

 Removal In Wastewater Treatment:
    Total removal:              49.52  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    43.32  percent
    Total to Air:                5.79  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.193           2.99         1000       
   Water     10.7            900          1000       
   Soil      84              1.8e+003     1000       
   Sediment  5.09            8.1e+003     0          
     Persistence Time: 1.01e+003 hr

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