ChemSpider 2D Image | Tetracyclo[10.3.2.0~5,15~.0~8,13~]heptadeca-1(15),2,4,6,8,10,12,16-octaene | C17H12

Tetracyclo[10.3.2.05,15.08,13]heptadeca-1(15),2,4,6,8,10,12,16-octaene

  • Molecular FormulaC17H12
  • Average mass216.277 Da
  • Monoisotopic mass216.093903 Da
  • ChemSpider ID2033160

More details:

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

4,6-Etheno-5H-dibenzo[a,d]cycloheptene [ACD/Index Name]
Tetracyclo[10.3.2.05,15.08,13]heptadeca-1(15),2,4,6,8,10,12,16-octaen [German] [ACD/IUPAC Name]
Tetracyclo[10.3.2.05,15.08,13]heptadeca-1(15),2,4,6,8,10,12,16-octaene [ACD/IUPAC Name]
Tétracyclo[10.3.2.05,15.08,13]heptadéca-1(15),2,4,6,8,10,12,16-octaène [French] [ACD/IUPAC Name]
20453-46-7 [RN]
5H-4,6-ethenodibenzo[a,d][7]annulene
5H-4,6-ethenodibenzo[a,d][7]annulene (en)
AC1MBK8Y
AKOS004901588

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

Density: 1.2±0.1 g/cm3
Boiling Point: 386.7±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.4 mmHg at 25°C
Enthalpy of Vaporization: 61.1±0.8 kJ/mol
Flash Point: 205.2±18.6 °C
Index of Refraction: 1.694
Molar Refractivity: 69.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.93
ACD/LogD (pH 5.5): 5.18
ACD/BCF (pH 5.5): 5128.67
ACD/KOC (pH 5.5): 15747.57
ACD/LogD (pH 7.4): 5.18
ACD/BCF (pH 7.4): 5128.67
ACD/KOC (pH 7.4): 15747.57
Polar Surface Area: 0 Å2
Polarizability: 27.7±0.5 10-24cm3
Surface Tension: 55.4±3.0 dyne/cm
Molar Volume: 181.7±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) =  5.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  336.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  108.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.12E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000273 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):  0.5539
       log Kow used: 5.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.095485 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.11E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.117E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.64  (KowWin est)
  Log Kaw used:  -1.775  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.415
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6992
   Biowin2 (Non-Linear Model)     :   0.6259
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6464  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4672  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0810
   Biowin6 (MITI Non-Linear Model):   0.0362
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0867
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.3666
     BioHC Half-Life (days)     :  23.2607

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0364 Pa (0.000273 mm Hg)
  Log Koa (Koawin est  ): 7.415
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.24E-005 
       Octanol/air (Koa) model:  6.38E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00297 
       Mackay model           :  0.00655 
       Octanol/air (Koa) model:  0.00051 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 268.3015 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.703 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.640000 E-17 cm3/molecule-sec
      Half-Life =     0.119 Days (at 7E11 mol/cm3)
      Half-Life =      2.853 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00476 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.254E+005
      Log Koc:  5.098 

 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 = 3.640 (BCF = 4362)
       log Kow used: 5.64 (estimated)

 Volatilization from Water:
    Henry LC:  0.000411 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.596  hours
    Half-Life from Model Lake :      162.5  hours   (6.772 days)

 Removal In Wastewater Treatment:
    Total removal:              89.99  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    88.44  percent
    Total to Air:                0.81  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0269          0.717        1000       
   Water     5.18            900          1000       
   Soil      51.9            1.8e+003     1000       
   Sediment  42.9            8.1e+003     0          
     Persistence Time: 1.67e+003 hr

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