ChemSpider 2D Image | 4,10,11,11-Tetramethyltricyclo[5.3.1.0~1,5~]undec-4-en-6-one | C15H22O

4,10,11,11-Tetramethyltricyclo[5.3.1.01,5]undec-4-en-6-one

  • Molecular FormulaC15H22O
  • Average mass218.335 Da
  • Monoisotopic mass218.167068 Da
  • ChemSpider ID4478514

More details:

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

4,10,11,11-Tetramethyltricyclo[5.3.1.01,5]undec-4-en-6-on [German] [ACD/IUPAC Name]
4,10,11,11-Tetramethyltricyclo[5.3.1.01,5]undec-4-en-6-one [ACD/IUPAC Name]
4,10,11,11-Tétraméthyltricyclo[5.3.1.01,5]undéc-4-én-6-one [French] [ACD/IUPAC Name]
8H-3a,7-Methanoazulen-8-one, 2,3,4,5,6,7-hexahydro-1,4,9,9-tetramethyl- [ACD/Index Name]
4,10,11,11-tetramethyltricyclo[5.3.1.0¹,⁵]undec-4-en-6-one
4-Patchoulen-6-one
8-Oxocyperene
Narucinone
Patchoulenone

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

Density: 1.0±0.1 g/cm3
Boiling Point: 318.7±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.0±3.0 kJ/mol
Flash Point: 140.3±9.6 °C
Index of Refraction: 1.525
Molar Refractivity: 64.9±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.92
ACD/LogD (pH 5.5): 3.90
ACD/BCF (pH 5.5): 537.83
ACD/KOC (pH 5.5): 3134.71
ACD/LogD (pH 7.4): 3.90
ACD/BCF (pH 7.4): 537.83
ACD/KOC (pH 7.4): 3134.71
Polar Surface Area: 17 Å2
Polarizability: 25.7±0.5 10-24cm3
Surface Tension: 35.3±5.0 dyne/cm
Molar Volume: 211.8±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) =  4.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  294.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  86.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00122  (Modified Grain method)
    Subcooled liquid VP: 0.0047 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):  2.709
       log Kow used: 4.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4103 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 :   8.32E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.294E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.82  (KowWin est)
  Log Kaw used:  -2.468  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.288
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2826
   Biowin2 (Non-Linear Model)     :   0.0181
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2699  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2036  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4210
   Biowin6 (MITI Non-Linear Model):   0.2008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9437
 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):  0.627 Pa (0.0047 mm Hg)
  Log Koa (Koawin est  ): 7.288
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.79E-006 
       Octanol/air (Koa) model:  4.76E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000173 
       Mackay model           :  0.000383 
       Octanol/air (Koa) model:  0.000381 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 111.5147 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.151 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000278 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2111
      Log Koc:  3.325 

 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 = 3.008 (BCF = 1019)
       log Kow used: 4.82 (estimated)

 Volatilization from Water:
    Henry LC:  8.32E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      11.91  hours
    Half-Life from Model Lake :      253.8  hours   (10.57 days)

 Removal In Wastewater Treatment:
    Total removal:              71.71  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    70.04  percent
    Total to Air:                1.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0694          1.42         1000       
   Water     11              900          1000       
   Soil      72.1            1.8e+003     1000       
   Sediment  16.9            8.1e+003     0          
     Persistence Time: 1.2e+003 hr

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