ChemSpider 2D Image | hypnophilin | C15H20O3

hypnophilin

  • Molecular FormulaC15H20O3
  • Average mass248.318 Da
  • Monoisotopic mass248.141251 Da
  • ChemSpider ID8439510

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(1aS,3aR,3bR,4R,6aR,7aS)-4-Hydroxy-3a,5,5-trimethyl-3-methyleneoctahydrocyclopenta[4,5]pentaleno[1,6a-b]oxiren-2(1aH)-one [ACD/IUPAC Name]
(1aS,3aR,3bR,4R,6aR,7aS)-4-Hydroxy-3a,5,5-triméthyl-3-méthylèneoctahydrocyclopenta[4,5]pentaléno[1,6a-b]oxirén-2(1aH)-one [French] [ACD/IUPAC Name]
(1aS,3aR,3bR,4R,6aR,7aS)-4-Hydroxy-3a,5,5-trimethyl-3-methylenoctahydrocyclopenta[4,5]pentaleno[1,6a-b]oxiren-2(1aH)-on [German] [ACD/IUPAC Name]
80677-96-9 [RN]
Cyclopenta[4,5]pentaleno[1,6a-b]oxiren-2(1aH)-one, octahydro-4-hydroxy-3a,5,5-trimethyl-3-methylene-, (1aS,3aR,3bR,4R,6aR,7aS)- [ACD/Index Name]
hypnophilin
(1aS,3aR,3bR,4R,6aR,7aS)-4-hydroxy-3a,5,5-trimethyl-3-methylideneoctahydrocyclopenta[4,5]pentaleno[1,6a-b]oxiren-2(1aH)-one

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

KZ0A93H82W [DBID]
UNII:KZ0A93H82W [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 383.3±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 73.1±6.0 kJ/mol
Flash Point: 142.7±21.4 °C
Index of Refraction: 1.575
Molar Refractivity: 66.2±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.83
ACD/LogD (pH 5.5): 1.27
ACD/BCF (pH 5.5): 5.48
ACD/KOC (pH 5.5): 117.61
ACD/LogD (pH 7.4): 1.27
ACD/BCF (pH 7.4): 5.48
ACD/KOC (pH 7.4): 117.61
Polar Surface Area: 50 Å2
Polarizability: 26.2±0.5 10-24cm3
Surface Tension: 45.8±5.0 dyne/cm
Molar Volume: 200.4±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) =  2.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  339.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  125.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-006  (Modified Grain method)
    Subcooled liquid VP: 1.01E-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):  1034
       log Kow used: 2.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  206.69 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Epoxides
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.90E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.223E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.20  (KowWin est)
  Log Kaw used:  -9.110  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.310
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1043
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1429  (months      )
   Biowin4 (Primary Survey Model) :   3.1266  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5594
   Biowin6 (MITI Non-Linear Model):   0.1618
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1510
 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):  0.00135 Pa (1.01E-005 mm Hg)
  Log Koa (Koawin est  ): 11.310
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00223 
       Octanol/air (Koa) model:  0.0501 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0745 
       Mackay model           :  0.151 
       Octanol/air (Koa) model:  0.8 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.3090 E-12 cm3/molecule-sec
      Half-Life =     0.177 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.128 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.113 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  7.139E-006  L/mol-sec
  Ka Half-Life at pH 7: 3.077E+004  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.994 (BCF = 9.861)
       log Kow used: 2.20 (estimated)

 Volatilization from Water:
    Henry LC:  1.9E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.856E+007  hours   (2.023E+006 days)
    Half-Life from Model Lake : 5.297E+008  hours   (2.207E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.48  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.38  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       0.000135        4.15         1000       
   Water     19.2            1.44e+003    1000       
   Soil      80.7            2.88e+003    1000       
   Sediment  0.099           1.3e+004     0          
     Persistence Time: 2.09e+003 hr

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