ChemSpider 2D Image | 1,4-Dihydro-1,4-methanonaphthalene | C11H10

1,4-Dihydro-1,4-methanonaphthalene

  • Molecular FormulaC11H10
  • Average mass142.197 Da
  • Monoisotopic mass142.078247 Da
  • ChemSpider ID87907

More details:

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

1,4-Dihydro-1,4-methanonaphthalene
1,4-Methanonaphthalene, 1,4-dihydro- [ACD/Index Name]
224-696-2 [EINECS]
4453-90-1 [RN]
MFCD00213597 [MDL number]
Tricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraen [German] [ACD/IUPAC Name]
Tricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene [ACD/IUPAC Name]
Tricyclo[6.2.1.02,7]undéca-2,4,6,9-tétraène [French] [ACD/IUPAC Name]
1, 4-Methanonaphthalene, 1,4-dihydro-
benzonorbornadiene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC120540 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 220.8±20.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.2 mmHg at 25°C
Enthalpy of Vaporization: 43.9±0.8 kJ/mol
Flash Point: 80.8±10.3 °C
Index of Refraction: 1.624
Molar Refractivity: 45.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.38
ACD/LogD (pH 5.5): 3.26
ACD/BCF (pH 5.5): 178.04
ACD/KOC (pH 5.5): 1420.77
ACD/LogD (pH 7.4): 3.26
ACD/BCF (pH 7.4): 178.04
ACD/KOC (pH 7.4): 1420.77
Polar Surface Area: 0 Å2
Polarizability: 18.0±0.5 10-24cm3
Surface Tension: 45.7±3.0 dyne/cm
Molar Volume: 128.3±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) =  3.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  217.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  16.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.146  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  64.86
       log Kow used: 3.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.2724 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.62E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.212E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.63  (KowWin est)
  Log Kaw used:  -0.970  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.600
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7892
   Biowin2 (Non-Linear Model)     :   0.8951
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7352  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5055  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3346
   Biowin6 (MITI Non-Linear Model):   0.4303
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0246
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   2.6135
     BioHC Half-Life (days)     : 410.7032

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  18 Pa (0.135 mm Hg)
  Log Koa (Koawin est  ): 4.600
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.67E-007 
       Octanol/air (Koa) model:  9.77E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.02E-006 
       Mackay model           :  1.33E-005 
       Octanol/air (Koa) model:  7.82E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.5003 E-12 cm3/molecule-sec
      Half-Life =     0.166 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.990 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): 9.68E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3320
      Log Koc:  3.521 

 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 = 2.097 (BCF = 124.9)
       log Kow used: 3.63 (estimated)

 Volatilization from Water:
    Henry LC:  0.00262 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.483  hours
    Half-Life from Model Lake :      116.2  hours   (4.84 days)

 Removal In Wastewater Treatment:
    Total removal:              56.94  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:    12.56  percent
    Total to Air:               44.26  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.156           1.02         1000       
   Water     13.6            900          1000       
   Soil      84.9            1.8e+003     1000       
   Sediment  1.34            8.1e+003     0          
     Persistence Time: 609 hr

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