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ChemSpider 2D Image | 2,6,8,8-Tetramethyltricyclo[5.2.2.0~1,6~]undec-2-ene | C15H24

2,6,8,8-Tetramethyltricyclo[5.2.2.01,6]undec-2-ene

  • Molecular FormulaC15H24
  • Average mass204.351 Da
  • Monoisotopic mass204.187805 Da
  • ChemSpider ID525974

More details:

Date of deprecation: 12:47, Feb 9, 2017
Reason for deprecation: Deprecate record: no defined stereochemistry

If you believe this record was deprecated in error, please use the Comment on this record button to contact the ChemSpider team.

Common reasons for deprecation are:
  • Chemically impossible structures (eg. incorrect valence atoms)
  • Lack of any linking data sources
  • Poor depiction of a structure that is already in ChemSpider

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

1,3a-Ethano-3aH-indene, 1,2,3,6,7,7a-hexahydro-2,2,4,7a-tetramethyl- [ACD/Index Name]
2,6,8,8-Tetramethyltricyclo[5.2.2.01,6]undec-2-en [German] [ACD/IUPAC Name]
2,6,8,8-Tetramethyltricyclo[5.2.2.01,6]undec-2-ene [ACD/IUPAC Name]
2,6,8,8-Tétraméthyltricyclo[5.2.2.01,6]undéc-2-ène [French] [ACD/IUPAC Name]
(-)-α-Neoclovene
1,3a-Ethano-3aH-indene, 1,2,3,6,7,7a-hexahydro-2,2,4,7a-tetramethyl-, [1R-(1α,3aα,7aα)]-
2,6,8,8-tetramethyltricyclo[5.2.2.0?,?]undec-2-ene
Neoclovene
α-Neoclovene

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

Density: 1.0±0.1 g/cm3
Boiling Point: 256.5±7.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.2 mmHg at 25°C
Enthalpy of Vaporization: 47.4±0.8 kJ/mol
Flash Point: 105.9±6.6 °C
Index of Refraction: 1.518
Molar Refractivity: 65.1±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 6.36
ACD/LogD (pH 5.5): 5.82
ACD/BCF (pH 5.5): 15741.33
ACD/KOC (pH 5.5): 35142.27
ACD/LogD (pH 7.4): 5.82
ACD/BCF (pH 7.4): 15741.33
ACD/KOC (pH 7.4): 35142.27
Polar Surface Area: 0 Å2
Polarizability: 25.8±0.5 10-24cm3
Surface Tension: 32.6±5.0 dyne/cm
Molar Volume: 214.7±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) =  6.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  233.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  46.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0593  (Modified Grain method)
    Subcooled liquid VP: 0.0941 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):  0.03606
       log Kow used: 6.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.023329 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.56E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.444E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.46  (KowWin est)
  Log Kaw used:  1.271  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.189
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0980
   Biowin2 (Non-Linear Model)     :   0.0062
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1090  (months      )
   Biowin4 (Primary Survey Model) :   3.0911  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4823
   Biowin6 (MITI Non-Linear Model):   0.3406
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8270
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   4.1550
     BioHC Half-Life (days)     : 14288.8320

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  12.5 Pa (0.0941 mm Hg)
  Log Koa (Koawin est  ): 5.189
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.39E-007 
       Octanol/air (Koa) model:  3.79E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.64E-006 
       Mackay model           :  1.91E-005 
       Octanol/air (Koa) model:  3.03E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  94.2915 E-12 cm3/molecule-sec
      Half-Life =     0.113 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.361 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): 1.39E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.019E+004
      Log Koc:  4.305 

 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 = 4.277 (BCF = 1.89e+004)
       log Kow used: 6.46 (estimated)

 Volatilization from Water:
    Henry LC:  0.456 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.464  hours
    Half-Life from Model Lake :      136.1  hours   (5.672 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              98.30  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    67.92  percent
    Total to Air:               30.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0299          1.57         1000       
   Water     2.04            1.44e+003    1000       
   Soil      31.5            2.88e+003    1000       
   Sediment  66.4            1.3e+004     0          
     Persistence Time: 3.45e+003 hr

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