ChemSpider 2D Image | 2,5,7,10-Tetramethylbicyclo(4.4.1)undeca-1,3,5,7,9-pentaene | C15H18

2,5,7,10-Tetramethylbicyclo(4.4.1)undeca-1,3,5,7,9-pentaene

  • Molecular FormulaC15H18
  • Average mass198.303 Da
  • Monoisotopic mass198.140854 Da
  • ChemSpider ID128074

More details:

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

2,5,7,10-Tetramethylbicyclo(4.4.1)undeca-1,3,5,7,9-pentaene
2,5,7,10-Tetramethylbicyclo[4.4.1]undeca-1,3,5,7,9-pentaen [German] [ACD/IUPAC Name]
2,5,7,10-Tetramethylbicyclo[4.4.1]undeca-1,3,5,7,9-pentaene [ACD/IUPAC Name]
2,5,7,10-Tétraméthylbicyclo[4.4.1]undéca-1,3,5,7,9-pentaène [French] [ACD/IUPAC Name]
Bicyclo[4.4.1]undeca-1,3,5,7,9-pentaene, 2,5,7,10-tetramethyl- [ACD/Index Name]
2,5,7,10-tetramethylbicyclo[4.4.1]undeca-1(10),2,4,6,8-pentaene
2,5,7,10-tetramethylbicyclo[4.4.1]undeca-1,3,5,7,9-pentaene (en)
88635-76-1 [RN]
MFCD01194221

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

Density: 1.0±0.1 g/cm3
Boiling Point: 322.6±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 54.2±0.8 kJ/mol
Flash Point: 128.8±13.6 °C
Index of Refraction: 1.555
Molar Refractivity: 65.6±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.49
ACD/LogD (pH 5.5): 5.00
ACD/BCF (pH 5.5): 3729.20
ACD/KOC (pH 5.5): 12535.91
ACD/LogD (pH 7.4): 5.00
ACD/BCF (pH 7.4): 3729.20
ACD/KOC (pH 7.4): 12535.91
Polar Surface Area: 0 Å2
Polarizability: 26.0±0.5 10-24cm3
Surface Tension: 32.4±5.0 dyne/cm
Molar Volume: 204.2±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) =  6.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  285.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  72.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0027  (Modified Grain method)
    Subcooled liquid VP: 0.00751 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):  0.04409
       log Kow used: 6.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9259 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.86E-001  atm-m3/mole
   Group Method:   1.99E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.598E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.40  (KowWin est)
  Log Kaw used:  1.198  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.202
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6531
   Biowin2 (Non-Linear Model)     :   0.5480
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7609  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5616  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1683
   Biowin6 (MITI Non-Linear Model):   0.0589
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1037
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.7461
     BioHC Half-Life (days)     :   5.5737

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1 Pa (0.00751 mm Hg)
  Log Koa (Koawin est  ): 5.202
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3E-006 
       Octanol/air (Koa) model:  3.91E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000108 
       Mackay model           :  0.00024 
       Octanol/air (Koa) model:  3.13E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 458.0258 E-12 cm3/molecule-sec
      Half-Life =     0.023 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.814 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   257.806244 E-17 cm3/molecule-sec
      Half-Life =     0.004 Days (at 7E11 mol/cm3)
      Half-Life =      6.401 Min
   Fraction sorbed to airborne particulates (phi): 0.000174 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.48E+004
      Log Koc:  4.395 

 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 = 4.230 (BCF = 1.7e+004)
       log Kow used: 6.40 (estimated)

 Volatilization from Water:
    Henry LC:  1.99E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      42.87  hours   (1.786 days)
    Half-Life from Model Lake :      585.7  hours   (24.41 days)

 Removal In Wastewater Treatment:
    Total removal:              93.28  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.50  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00405         0.0896       1000       
   Water     5.47            360          1000       
   Soil      32.2            720          1000       
   Sediment  62.4            3.24e+003    0          
     Persistence Time: 1.08e+003 hr

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