ChemSpider 2D Image | 9,11,11-Trimethyl-2-methylene-4-[(9,11,11-trimethyl-3-oxotricyclo[4.3.2.0~1,5~]undec-2-yl)methyl]tricyclo[4.3.2.0~1,5~]undecan-3-one | C30H44O2

9,11,11-Trimethyl-2-methylene-4-[(9,11,11-trimethyl-3-oxotricyclo[4.3.2.01,5]undec-2-yl)methyl]tricyclo[4.3.2.01,5]undecan-3-one

  • Molecular FormulaC30H44O2
  • Average mass436.669 Da
  • Monoisotopic mass436.334137 Da
  • ChemSpider ID2005

More details:

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

3a,7-Ethano-3aH-inden-2(3H)-one, hexahydro-4,8,8-trimethyl-3-methylene-1-[(octahydro-4,8,8-trimethyl-2-oxo-3a,7-ethano-3aH-inden-3-yl)methyl]- [ACD/Index Name]
9,11,11-Trimethyl-2-methylen-4-[(9,11,11-trimethyl-3-oxotricyclo[4.3.2.01,5]undec-2-yl)methyl]tricyclo[4.3.2.01,5]undecan-3-on [German] [ACD/IUPAC Name]
9,11,11-Trimethyl-2-methylene-4-[(9,11,11-trimethyl-3-oxotricyclo[4.3.2.01,5]undec-2-yl)methyl]tricyclo[4.3.2.01,5]undecan-3-one [ACD/IUPAC Name]
9,11,11-Triméthyl-2-méthylène-4-[(9,11,11-triméthyl-3-oxotricyclo[4.3.2.01,5]undéc-2-yl)méthyl]tricyclo[4.3.2.01,5]undécan-3-one [French] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 543.6±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.2±3.0 kJ/mol
Flash Point: 199.5±18.5 °C
Index of Refraction: 1.551
Molar Refractivity: 128.3±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 7.53
ACD/LogD (pH 5.5): 7.13
ACD/BCF (pH 5.5): 153057.47
ACD/KOC (pH 5.5): 179017.64
ACD/LogD (pH 7.4): 7.13
ACD/BCF (pH 7.4): 153057.47
ACD/KOC (pH 7.4): 179017.64
Polar Surface Area: 34 Å2
Polarizability: 50.9±0.5 10-24cm3
Surface Tension: 41.4±5.0 dyne/cm
Molar Volume: 402.0±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) =  7.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  484.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.49E-009  (Modified Grain method)
    Subcooled liquid VP: 2.02E-007 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):  0.0008261
       log Kow used: 7.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00028966 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 :   1.37E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.732E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.42  (KowWin est)
  Log Kaw used:  -5.252  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.672
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1824
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3407  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5595  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2209
   Biowin6 (MITI Non-Linear Model):   0.0037
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4076
 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):  2.69E-005 Pa (2.02E-007 mm Hg)
  Log Koa (Koawin est  ): 12.672
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.111 
       Octanol/air (Koa) model:  1.15 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.801 
       Mackay model           :  0.899 
       Octanol/air (Koa) model:  0.989 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  92.1678 E-12 cm3/molecule-sec
      Half-Life =     0.116 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.393 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): 0.85 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.091E+006
      Log Koc:  6.038 

 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 = 4.229 (BCF = 1.695e+004)
       log Kow used: 7.42 (estimated)

 Volatilization from Water:
    Henry LC:  1.37E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       8933  hours   (372.2 days)
    Half-Life from Model Lake : 9.762E+004  hours   (4068 days)

 Removal In Wastewater Treatment:
    Total removal:              93.96  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.18  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       0.0104          2.74         1000       
   Water     0.766           4.32e+003    1000       
   Soil      41.3            8.64e+003    1000       
   Sediment  58              3.89e+004    0          
     Persistence Time: 1.09e+004 hr

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