ChemSpider 2D Image | 9-Methoxytricyclo[5.2.1.0~2,6~]dec-3-ene | C11H16O

9-Methoxytricyclo[5.2.1.02,6]dec-3-ene

  • Molecular FormulaC11H16O
  • Average mass164.244 Da
  • Monoisotopic mass164.120117 Da
  • ChemSpider ID93644

More details:

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

258-296-4 [EINECS]
4,7-Methano-1H-indene, 3a,4,5,6,7,7a-hexahydro-5-methoxy- [ACD/Index Name]
53018-24-9 [RN]
5-methoxy-3a,4,5,6,7,7a-Hexahydro-1H-4,7-methanoindene [ACD/IUPAC Name]
5-Methoxy-3a,4,5,6,7,7a-hexahydro-4,7-methano-1H-indene
9-Methoxytricyclo[5.2.1.02,6]dec-3-en [German] [ACD/IUPAC Name]
9-Methoxytricyclo[5.2.1.02,6]dec-3-ene [ACD/IUPAC Name]
9-Méthoxytricyclo[5.2.1.02,6]déc-3-ène [French] [ACD/IUPAC Name]
9-Methoxytricyclo[5.2.1.02,6]dec-3-ene
L C555 A DUTJ JO1 [WLN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 220.6±19.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.8±3.0 kJ/mol
Flash Point: 80.0±17.2 °C
Index of Refraction: 1.530
Molar Refractivity: 48.4±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.39
ACD/LogD (pH 5.5): 3.27
ACD/BCF (pH 5.5): 178.98
ACD/KOC (pH 5.5): 1426.12
ACD/LogD (pH 7.4): 3.27
ACD/BCF (pH 7.4): 178.98
ACD/KOC (pH 7.4): 1426.12
Polar Surface Area: 9 Å2
Polarizability: 19.2±0.5 10-24cm3
Surface Tension: 34.5±5.0 dyne/cm
Molar Volume: 156.8±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) =  2.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  209.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  7.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.329  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  442.4
       log Kow used: 2.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  113.17 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.32E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.607E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.54  (KowWin est)
  Log Kaw used:  -1.468  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.008
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3220
   Biowin2 (Non-Linear Model)     :   0.0599
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8275  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6010  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3592
   Biowin6 (MITI Non-Linear Model):   0.1012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1894
 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):  40.5 Pa (0.304 mm Hg)
  Log Koa (Koawin est  ): 4.008
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.4E-008 
       Octanol/air (Koa) model:  2.5E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.67E-006 
       Mackay model           :  5.92E-006 
       Octanol/air (Koa) model:  2E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  76.5446 E-12 cm3/molecule-sec
      Half-Life =     0.140 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.677 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): 4.3E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  312.9
      Log Koc:  2.495 

 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 = 1.256 (BCF = 18.05)
       log Kow used: 2.54 (estimated)

 Volatilization from Water:
    Henry LC:  0.000832 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2.21  hours
    Half-Life from Model Lake :      131.6  hours   (5.482 days)

 Removal In Wastewater Treatment:
    Total removal:              28.25  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     2.57  percent
    Total to Air:               25.59  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.359           0.975        1000       
   Water     29.2            360          1000       
   Soil      70.2            720          1000       
   Sediment  0.217           3.24e+003    0          
     Persistence Time: 243 hr

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