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ChemSpider 2D Image | Pagodane | C20H20

Pagodane

  • Molecular FormulaC20H20
  • Average mass260.373 Da
  • Monoisotopic mass260.156494 Da
  • ChemSpider ID128087

More details:

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

[1.1.1.1]Pagodane
89683-62-5 [RN]
Pagodane
Undecacyclo[9.9.0.01,5.02,12.02,18.03,7.06,10.08,12.011,15.013,17.016,20]icosan [German] [ACD/IUPAC Name]
Undecacyclo[9.9.0.01,5.02,12.02,18.03,7.06,10.08,12.011,15.013,17.016,20]icosane [ACD/IUPAC Name]
Undécacyclo[9.9.0.01,5.02,12.02,18.03,7.06,10.08,12.011,15.013,17.016,20]icosane [French] [ACD/IUPAC Name]
2,7,8b,3,4b,6-Ethanediylidene dipentaleno(1,6-ab:1',6'-ef)pentalene, hexadecahydro-

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.859
Molar Refractivity: 72.0±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.05
ACD/LogD (pH 5.5): 3.71
ACD/BCF (pH 5.5): 388.59
ACD/KOC (pH 5.5): 2484.06
ACD/LogD (pH 7.4): 3.71
ACD/BCF (pH 7.4): 388.59
ACD/KOC (pH 7.4): 2484.06
Polar Surface Area: 0 Å2
Polarizability: 28.5±0.5 10-24cm3
Surface Tension: 73.2±5.0 dyne/cm
Molar Volume: 159.8±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) =  6.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  294.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  116.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000588  (Modified Grain method)
    Subcooled liquid VP: 0.00474 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):  0.007358
       log Kow used: 6.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5496e-006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.93E-003  atm-m3/mole
   Group Method:   1.86E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.748E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.92  (KowWin est)
  Log Kaw used:  -0.696  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.616
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1126
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7731  (months      )
   Biowin4 (Primary Survey Model) :   2.8569  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4332
   Biowin6 (MITI Non-Linear Model):   0.0174
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5075
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   9.0544
     BioHC Half-Life (days)     : 1133403520.0000

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.632 Pa (0.00474 mm Hg)
  Log Koa (Koawin est  ): 7.616
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.75E-006 
       Octanol/air (Koa) model:  1.01E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000171 
       Mackay model           :  0.00038 
       Octanol/air (Koa) model:  0.00081 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.4519 E-12 cm3/molecule-sec
      Half-Life =     0.650 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.802 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000276 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.799E+005
      Log Koc:  5.892 

 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 = 4.626 (BCF = 4.223e+004)
       log Kow used: 6.92 (estimated)

 Volatilization from Water:
    Henry LC:  0.00493 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.842  hours
    Half-Life from Model Lake :      155.7  hours   (6.486 days)

 Removal In Wastewater Treatment:
    Total removal:              93.87  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.66  percent
    Total to Air:                0.45  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.153           15.6         1000       
   Water     1.58            1.44e+003    1000       
   Soil      32.2            2.88e+003    1000       
   Sediment  66.1            1.3e+004     0          
     Persistence Time: 4.3e+003 hr

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