ChemSpider 2D Image | 8,9-Dimethyltricyclo[5.2.1.0~2,6~]decane | C12H20

8,9-Dimethyltricyclo[5.2.1.02,6]decane

  • Molecular FormulaC12H20
  • Average mass164.287 Da
  • Monoisotopic mass164.156494 Da
  • ChemSpider ID108605

More details:






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

4,7-Methano-1H-indene, octahydro-5,6-dimethyl- [ACD/Index Name]
8,9-Dimethyltricyclo[5.2.1.02,6]decan [German] [ACD/IUPAC Name]
8,9-Dimethyltricyclo[5.2.1.02,6]decane [ACD/IUPAC Name]
8,9-Diméthyltricyclo[5.2.1.02,6]décane [French] [ACD/IUPAC Name]
30496-78-7 [RN]
31674-58-5 [RN]
5,6-dimethyloctahydro-1h-4,7-methanoindene
Methylcyclopentadiene, dimer, hydrogenated

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 213.5±7.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.2 mmHg at 25°C
Enthalpy of Vaporization: 43.2±0.8 kJ/mol
Flash Point: 69.4±11.7 °C
Index of Refraction: 1.487
Molar Refractivity: 51.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.21
ACD/LogD (pH 5.5): 4.18
ACD/BCF (pH 5.5): 882.24
ACD/KOC (pH 5.5): 4467.35
ACD/LogD (pH 7.4): 4.18
ACD/BCF (pH 7.4): 882.24
ACD/KOC (pH 7.4): 4467.35
Polar Surface Area: 0 Å2
Polarizability: 20.5±0.5 10-24cm3
Surface Tension: 29.0±3.0 dyne/cm
Molar Volume: 179.4±3.0 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) =  4.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  200.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -3.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.507  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.128
       log Kow used: 4.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.067071 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.71E-001  atm-m3/mole
   Group Method:   6.14E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.504E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.43  (KowWin est)
  Log Kaw used:  1.045  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.385
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6693
   Biowin2 (Non-Linear Model)     :   0.6628
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8361  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6107  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3778
   Biowin6 (MITI Non-Linear Model):   0.1183
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4336
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.8875
     BioHC Half-Life (days)     :  77.1846

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  62.1 Pa (0.466 mm Hg)
  Log Koa (Koawin est  ): 3.385
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.83E-008 
       Octanol/air (Koa) model:  5.96E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.74E-006 
       Mackay model           :  3.86E-006 
       Octanol/air (Koa) model:  4.77E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.2980 E-12 cm3/molecule-sec
      Half-Life =     0.804 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.652 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.8E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5022
      Log Koc:  3.701 

 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 = 2.711 (BCF = 514.3)
       log Kow used: 4.43 (estimated)

 Volatilization from Water:
    Henry LC:  0.271 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.311  hours
    Half-Life from Model Lake :      121.8  hours   (5.074 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.28  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:    31.31  percent
    Total to Air:               67.87  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       10.1            19.3         1000       
   Water     37.5            360          1000       
   Soil      40.2            720          1000       
   Sediment  12.3            3.24e+003    0          
     Persistence Time: 163 hr




                    

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