ChemSpider 2D Image | MFCD09867661 | C12H12

MFCD09867661

  • Molecular FormulaC12H12
  • Average mass156.224 Da
  • Monoisotopic mass156.093903 Da
  • ChemSpider ID122006

More details:

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

1,4-Methanonaphthalene, 1,4-dihydro-6-methyl- [ACD/Index Name]
4-Methyltricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraen [German] [ACD/IUPAC Name]
4-Methyltricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene [ACD/IUPAC Name]
4-Méthyltricyclo[6.2.1.02,7]undéca-2,4,6,9-tétraène [French] [ACD/IUPAC Name]
MFCD09867661
RCL T198617|RCL T198617
1,4-METHANONAPHTHALENE,1,4-DIHYDRO-6-METHYL-
4897-73-8 [RN]
RCL T198617
RCL T198617

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

Density: 1.1±0.1 g/cm3
Boiling Point: 240.6±30.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.2 mmHg at 25°C
Enthalpy of Vaporization: 45.8±0.8 kJ/mol
Flash Point: 93.8±13.1 °C
Index of Refraction: 1.610
Molar Refractivity: 50.1±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.84
ACD/LogD (pH 5.5): 4.13
ACD/BCF (pH 5.5): 810.97
ACD/KOC (pH 5.5): 4205.98
ACD/LogD (pH 7.4): 4.13
ACD/BCF (pH 7.4): 810.97
ACD/KOC (pH 7.4): 4205.98
Polar Surface Area: 0 Å2
Polarizability: 19.9±0.5 10-24cm3
Surface Tension: 43.5±3.0 dyne/cm
Molar Volume: 144.6±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) =  4.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  236.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  33.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0439  (Modified Grain method)
    Subcooled liquid VP: 0.0529 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):  19.2
       log Kow used: 4.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3833 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.90E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.700E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.18  (KowWin est)
  Log Kaw used:  -0.926  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.106
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8372
   Biowin2 (Non-Linear Model)     :   0.9256
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6294  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4167  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3261
   Biowin6 (MITI Non-Linear Model):   0.3779
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2518
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   2.8173
     BioHC Half-Life (days)     : 656.6271

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  7.05 Pa (0.0529 mm Hg)
  Log Koa (Koawin est  ): 5.106
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.25E-007 
       Octanol/air (Koa) model:  3.13E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.54E-005 
       Mackay model           :  3.4E-005 
       Octanol/air (Koa) model:  2.51E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  73.6021 E-12 cm3/molecule-sec
      Half-Life =     0.145 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.744 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): 2.47E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5377
      Log Koc:  3.731 

 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 = 2.518 (BCF = 329.7)
       log Kow used: 4.18 (estimated)

 Volatilization from Water:
    Henry LC:  0.0029 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.528  hours
    Half-Life from Model Lake :      121.5  hours   (5.061 days)

 Removal In Wastewater Treatment:
    Total removal:              67.17  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    31.05  percent
    Total to Air:               35.87  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0979          0.986        1000       
   Water     9.89            900          1000       
   Soil      86.5            1.8e+003     1000       
   Sediment  3.55            8.1e+003     0          
     Persistence Time: 827 hr

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