ChemSpider 2D Image | 1,4-Dihydro-1,4-ethanonaphthalene | C12H12

1,4-Dihydro-1,4-ethanonaphthalene

  • Molecular FormulaC12H12
  • Average mass156.224 Da
  • Monoisotopic mass156.093903 Da
  • ChemSpider ID122587

More details:






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

1,4-Dihydro-1,4-ethanonaphthalene
1,4-Ethanonaphthalene, 1,4-dihydro- [ACD/Index Name]
7322-46-5 [RN]
Tricyclo[6.2.2.02,7]dodeca-2,4,6,9-tetraen [German] [ACD/IUPAC Name]
Tricyclo[6.2.2.02,7]dodeca-2,4,6,9-tetraene [ACD/IUPAC Name]
Tricyclo[6.2.2.02,7]dodéca-2,4,6,9-tétraène [French] [ACD/IUPAC Name]
1,4-dihydro-1,4-ethano-naphthalene
1,4-Ethanobenzobicyclo[2.2.2]octa-2,5-diene

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

Density: 1.1±0.1 g/cm3
Boiling Point: 250.0±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.2 mmHg at 25°C
Enthalpy of Vaporization: 46.8±0.8 kJ/mol
Flash Point: 99.9±10.3 °C
Index of Refraction: 1.599
Molar Refractivity: 49.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.95
ACD/LogD (pH 5.5): 3.36
ACD/BCF (pH 5.5): 211.04
ACD/KOC (pH 5.5): 1604.70
ACD/LogD (pH 7.4): 3.36
ACD/BCF (pH 7.4): 211.04
ACD/KOC (pH 7.4): 1604.70
Polar Surface Area: 0 Å2
Polarizability: 19.8±0.5 10-24cm3
Surface Tension: 42.9±3.0 dyne/cm
Molar Volume: 146.1±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) =  4.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  238.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  26.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0472  (Modified Grain method)
    Subcooled liquid VP: 0.0486 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):  21.44
       log Kow used: 4.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.7299 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.48E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.526E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.12  (KowWin est)
  Log Kaw used:  -0.847  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.967
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7825
   Biowin2 (Non-Linear Model)     :   0.8748
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7042  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4853  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3126
   Biowin6 (MITI Non-Linear Model):   0.3896
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0954
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   2.7023
     BioHC Half-Life (days)     : 503.8462

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  6.48 Pa (0.0486 mm Hg)
  Log Koa (Koawin est  ): 4.967
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.63E-007 
       Octanol/air (Koa) model:  2.28E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.67E-005 
       Mackay model           :  3.7E-005 
       Octanol/air (Koa) model:  1.82E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.5652 E-12 cm3/molecule-sec
      Half-Life =     0.154 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.845 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): 2.69E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6123
      Log Koc:  3.787 

 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 = 2.475 (BCF = 298.4)
       log Kow used: 4.12 (estimated)

 Volatilization from Water:
    Henry LC:  0.00348 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.486  hours
    Half-Life from Model Lake :        121  hours   (5.042 days)

 Removal In Wastewater Treatment:
    Total removal:              68.84  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    27.78  percent
    Total to Air:               40.84  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.109           1            1000       
   Water     10.4            900          1000       
   Soil      86.2            1.8e+003     1000       
   Sediment  3.26            8.1e+003     0          
     Persistence Time: 779 hr




                    

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