ChemSpider 2D Image | Dimethanooctahydronaphthalene | C12H16

Dimethanooctahydronaphthalene

  • Molecular FormulaC12H16
  • Average mass160.255 Da
  • Monoisotopic mass160.125198 Da
  • ChemSpider ID9096066

  • defined stereocentres - 4 of 6 defined stereocentres

More details:

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

(1R,3R,6S,8S)-Tetracyclo[6.2.1.13,6.02,7]dodec-4-en [German] [ACD/IUPAC Name]
(1R,3R,6S,8S)-Tetracyclo[6.2.1.13,6.02,7]dodec-4-ene [ACD/IUPAC Name]
(1R,3R,6S,8S)-Tétracyclo[6.2.1.13,6.02,7]dodéc-4-ène [French] [ACD/IUPAC Name]
1,4:5,8-Dimethanonaphthalene, 1,2,3,4,4a,5,8,8a-octahydro-, (1R,4S,5S,8R)- [ACD/Index Name]
21635-90-5 [RN]
Dimethanooctahydronaphthalene
[21635-90-5] [RN]
1,2,3,4,4a,5,8,8a-Octahydro-1,4:5,8-dimethanonaphthalene
95%
MFCD00213460
More...

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 228.8±7.0 °C at 760 mmHg
    Vapour Pressure: 0.1±0.2 mmHg at 25°C
    Enthalpy of Vaporization: 44.7±0.8 kJ/mol
    Flash Point: 85.4±10.3 °C
    Index of Refraction: 1.572
    Molar Refractivity: 49.1±0.3 cm3
    #H bond acceptors: 0
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 4.15
    ACD/LogD (pH 5.5): 3.91
    ACD/BCF (pH 5.5): 550.96
    ACD/KOC (pH 5.5): 3189.30
    ACD/LogD (pH 7.4): 3.91
    ACD/BCF (pH 7.4): 550.96
    ACD/KOC (pH 7.4): 3189.30
    Polar Surface Area: 0 Å2
    Polarizability: 19.5±0.5 10-24cm3
    Surface Tension: 41.2±3.0 dyne/cm
    Molar Volume: 149.2±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) =  4.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  210.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  12.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.317  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.172
       log Kow used: 4.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.23875 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.11E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.107E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.44  (KowWin est)
  Log Kaw used:  0.104  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.336
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6712
   Biowin2 (Non-Linear Model)     :   0.6755
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8450  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6165  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4013
   Biowin6 (MITI Non-Linear Model):   0.1330
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4457
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   2.1080
     BioHC Half-Life (days)     : 128.2245

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  39.1 Pa (0.293 mm Hg)
  Log Koa (Koawin est  ): 4.336
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.68E-008 
       Octanol/air (Koa) model:  5.32E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.77E-006 
       Mackay model           :  6.14E-006 
       Octanol/air (Koa) model:  4.26E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.6854 E-12 cm3/molecule-sec
      Half-Life =     0.158 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.896 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Fraction sorbed to airborne particulates (phi): 4.46E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5998
      Log Koc:  3.778 

 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 = 2.722 (BCF = 527.8)
       log Kow used: 4.44 (estimated)

 Volatilization from Water:
    Henry LC:  0.0311 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.316  hours
    Half-Life from Model Lake :      120.5  hours   (5.021 days)

 Removal In Wastewater Treatment:
    Total removal:              94.44  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:    33.79  percent
    Total to Air:               60.50  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.269           1.01         1000       
   Water     19.4            360          1000       
   Soil      73.8            720          1000       
   Sediment  6.5             3.24e+003    0          
     Persistence Time: 316 hr

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