ChemSpider 2D Image | 10-Methyltetracyclo[8.3.1.1~8,12~.0~2,7~]pentadeca-2,4,6-triene | C16H20

10-Methyltetracyclo[8.3.1.18,12.02,7]pentadeca-2,4,6-triene

  • Molecular FormulaC16H20
  • Average mass212.330 Da
  • Monoisotopic mass212.156494 Da
  • ChemSpider ID531477

More details:






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

10-Methyltetracyclo[8.3.1.18,12.02,7]pentadeca-2,4,6-trien [German] [ACD/IUPAC Name]
10-Methyltetracyclo[8.3.1.18,12.02,7]pentadeca-2,4,6-triene [ACD/IUPAC Name]
10-Méthyltétracyclo[8.3.1.18,12.02,7]pentadéca-2,4,6-triène [French] [ACD/IUPAC Name]
5,9:7,11-Dimethano-5H-benzocyclononene, 6,7,8,9,10,11-hexahydro-7-methyl- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 311.8±12.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 53.1±0.8 kJ/mol
Flash Point: 137.4±7.7 °C
Index of Refraction: 1.577
Molar Refractivity: 66.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.78
ACD/LogD (pH 5.5): 5.42
ACD/BCF (pH 5.5): 7723.17
ACD/KOC (pH 5.5): 21109.35
ACD/LogD (pH 7.4): 5.42
ACD/BCF (pH 7.4): 7723.17
ACD/KOC (pH 7.4): 21109.35
Polar Surface Area: 0 Å2
Polarizability: 26.5±0.5 10-24cm3
Surface Tension: 42.0±3.0 dyne/cm
Molar Volume: 201.7±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) =  5.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  291.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  74.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00103  (Modified Grain method)
    Subcooled liquid VP: 0.00301 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):  0.5504
       log Kow used: 5.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.1034 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.43E-003  atm-m3/mole
   Group Method:   2.45E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.228E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.66  (KowWin est)
  Log Kaw used:  -0.654  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.314
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5719
   Biowin2 (Non-Linear Model)     :   0.3600
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3681  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2509  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2729
   Biowin6 (MITI Non-Linear Model):   0.2447
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6828
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   3.0106
     BioHC Half-Life (days)     : 1024.6812

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.401 Pa (0.00301 mm Hg)
  Log Koa (Koawin est  ): 6.314
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.48E-006 
       Octanol/air (Koa) model:  5.06E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00027 
       Mackay model           :  0.000598 
       Octanol/air (Koa) model:  4.05E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.2794 E-12 cm3/molecule-sec
      Half-Life =     0.480 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.761 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000434 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.448E+004
      Log Koc:  4.736 

 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 = 3.661 (BCF = 4580)
       log Kow used: 5.66 (estimated)

 Volatilization from Water:
    Henry LC:  0.000245 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      4.969  hours
    Half-Life from Model Lake :      176.4  hours   (7.35 days)

 Removal In Wastewater Treatment:
    Total removal:              90.10  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.86  percent
    Total to Air:                0.49  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.342           11.5         1000       
   Water     5.25            900          1000       
   Soil      49.3            1.8e+003     1000       
   Sediment  45.1            8.1e+003     0          
     Persistence Time: 1.75e+003 hr




                    

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