ChemSpider 2D Image | 3-epi-perforenone A | C15H22O2

3-epi-perforenone A

  • Molecular FormulaC15H22O2
  • Average mass234.334 Da
  • Monoisotopic mass234.161987 Da
  • ChemSpider ID555079

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(3R,4R,4aR)-3-Hydroxy-1,4,4a,7-tetramethyl-3,4,4a,5,8,9-hexahydro-2H-benzo[7]annulen-2-on [German] [ACD/IUPAC Name]
(3R,4R,4aR)-3-Hydroxy-1,4,4a,7-tetramethyl-3,4,4a,5,8,9-hexahydro-2H-benzo[7]annulen-2-one [ACD/IUPAC Name]
(3R,4R,4aR)-3-Hydroxy-1,4,4a,7-tétraméthyl-3,4,4a,5,8,9-hexahydro-2H-benzo[7]annulén-2-one [French] [ACD/IUPAC Name]
2H-Benzocyclohepten-2-one, 3,4,4a,5,8,9-hexahydro-3-hydroxy-1,4,4a,7-tetramethyl-, (3R,4R,4aR)- [ACD/Index Name]
3-epi-perforenone A
rel-(3R,4R,4aR)-3-hydroxy-1,4,4a,7-tetramethyl-3,4,4a,5,8,9-hexahydro-2H-benzo[7]annulen-2-one
3-Hydroxy-1,4,4a,7-tetramethyl-3,4,4a,5,8,9-hexahydro-benzocyclohepten-2-one
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL478787/

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

Density: 1.1±0.1 g/cm3
Boiling Point: 371.5±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 71.6±6.0 kJ/mol
Flash Point: 158.5±20.5 °C
Index of Refraction: 1.529
Molar Refractivity: 68.2±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.16
ACD/LogD (pH 5.5): 3.41
ACD/BCF (pH 5.5): 228.92
ACD/KOC (pH 5.5): 1700.85
ACD/LogD (pH 7.4): 3.41
ACD/BCF (pH 7.4): 228.92
ACD/KOC (pH 7.4): 1700.85
Polar Surface Area: 37 Å2
Polarizability: 27.0±0.5 10-24cm3
Surface Tension: 38.5±5.0 dyne/cm
Molar Volume: 220.9±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) =  4.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  348.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  115.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.29E-007  (Modified Grain method)
    Subcooled liquid VP: 5.7E-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):  19.33
       log Kow used: 4.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.6272 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.05E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.163E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.31  (KowWin est)
  Log Kaw used:  -2.904  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.214
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6176
   Biowin2 (Non-Linear Model)     :   0.2014
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6067  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4634  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4534
   Biowin6 (MITI Non-Linear Model):   0.1906
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4302
 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):  0.00076 Pa (5.7E-006 mm Hg)
  Log Koa (Koawin est  ): 7.214
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00395 
       Octanol/air (Koa) model:  4.02E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.125 
       Mackay model           :  0.24 
       Octanol/air (Koa) model:  0.000321 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 205.6630 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.624 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    50.393749 E-17 cm3/molecule-sec
      Half-Life =     0.023 Days (at 7E11 mol/cm3)
      Half-Life =     32.747 Min
   Fraction sorbed to airborne particulates (phi): 0.182 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  110.7
      Log Koc:  2.044 

 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 = 2.621 (BCF = 418.1)
       log Kow used: 4.31 (estimated)

 Volatilization from Water:
    Henry LC:  3.05E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      30.95  hours   (1.289 days)
    Half-Life from Model Lake :        466  hours   (19.42 days)

 Removal In Wastewater Treatment:
    Total removal:              46.43  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    45.13  percent
    Total to Air:                0.86  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0187          0.38         1000       
   Water     14.5            900          1000       
   Soil      78.4            1.8e+003     1000       
   Sediment  7.04            8.1e+003     0          
     Persistence Time: 1.1e+003 hr

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