ChemSpider 2D Image | 4,7-Methanoindene | C10H8

4,7-Methanoindene

  • Molecular FormulaC10H8
  • Average mass128.171 Da
  • Monoisotopic mass128.062607 Da
  • ChemSpider ID107303

More details:

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

209-96-1 [RN]
4,7-Methano-1H-indene [ACD/Index Name]
4,7-Methano-1H-indene (9CI)
4,7-Methanoindene
Tricyclo[5.2.1.02,6]deca-1,3,6,8-tetraen [German] [ACD/IUPAC Name]
Tricyclo[5.2.1.02,6]deca-1,3,6,8-tetraene [ACD/IUPAC Name]
Tricyclo[5.2.1.02,6]déca-1,3,6,8-tétraène [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 349.9±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.4 mmHg at 25°C
Enthalpy of Vaporization: 57.1±0.8 kJ/mol
Flash Point: 122.7±13.6 °C
Index of Refraction: 1.665
Molar Refractivity: 40.9±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.41
ACD/LogD (pH 5.5): 2.84
ACD/BCF (pH 5.5): 85.05
ACD/KOC (pH 5.5): 837.27
ACD/LogD (pH 7.4): 2.84
ACD/BCF (pH 7.4): 85.05
ACD/KOC (pH 7.4): 837.27
Polar Surface Area: 0 Å2
Polarizability: 16.2±0.5 10-24cm3
Surface Tension: 40.2±5.0 dyne/cm
Molar Volume: 110.2±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) =  3.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  198.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  23.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.547  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  71.31
       log Kow used: 3.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.544 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.294E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6865
   Biowin2 (Non-Linear Model)     :   0.7665
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9159  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6628  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3950
   Biowin6 (MITI Non-Linear Model):   0.3572
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3020
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.2224
     BioHC Half-Life (days)     :  16.6891

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  66.9 Pa (0.502 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.48E-008 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.62E-006 
       Mackay model           :  3.59E-006 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 270.1458 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.507 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.402500 E-17 cm3/molecule-sec
      Half-Life =     0.179 Days (at 7E11 mol/cm3)
      Half-Life =      4.296 Hrs
   Fraction sorbed to airborne particulates (phi): 2.6E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1800
      Log Koc:  3.255 

 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 = 1.627 (BCF = 42.34)
       log Kow used: 3.02 (estimated)

 Volatilization from Water:
    Henry LC:  0.00129 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:      1.668  hours
    Half-Life from Model Lake :      113.1  hours   (4.714 days)

 Removal In Wastewater Treatment:
    Total removal:              37.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     4.66  percent
    Total to Air:               33.18  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.222           0.778        1000       
   Water     23              360          1000       
   Soil      76.4            720          1000       
   Sediment  0.399           3.24e+003    0          
     Persistence Time: 293 hr

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