ChemSpider 2D Image | 5,12-Dibromotricyclo[8.2.2.2~4,7~]hexadeca-1(12),4,6,10,13,15-hexaene | C16H14Br2

5,12-Dibromotricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene

  • Molecular FormulaC16H14Br2
  • Average mass366.090 Da
  • Monoisotopic mass363.946198 Da
  • ChemSpider ID9167357

More details:

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

5,12-Dibromotricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene [ACD/IUPAC Name]
5,12-Dibromotricyclo[8.2.2.24,7]hexadéca-1(12),4,6,10,13,15-hexaène [French] [ACD/IUPAC Name]
5,12-Dibromtricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaen [German] [ACD/IUPAC Name]
Tricyclo[8.2.2.24,7]hexadeca-4,6,10,12,13,15-hexaene, 5,12-dibromo- [ACD/Index Name]
136984-20-8 [RN]
23927-42-6 [RN]
5,?12-?dibromo-Tricyclo[8.2.2.24,?7]?hexadeca-?4,?6,?10,?12,?13,?15-?hexaene
5,12-Dibromotricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene
pseudo-meta-dibromo[2.2]paracyclophane

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 417.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.5±3.0 kJ/mol
    Flash Point: 241.7±28.0 °C
    Index of Refraction: 1.628
    Molar Refractivity: 83.0±0.3 cm3
    #H bond acceptors: 0
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 1
    ACD/LogP: 7.46
    ACD/LogD (pH 5.5): 6.63
    ACD/BCF (pH 5.5): 64855.79
    ACD/KOC (pH 5.5): 96821.95
    ACD/LogD (pH 7.4): 6.63
    ACD/BCF (pH 7.4): 64855.79
    ACD/KOC (pH 7.4): 96821.95
    Polar Surface Area: 0 Å2
    Polarizability: 32.9±0.5 10-24cm3
    Surface Tension: 45.6±3.0 dyne/cm
    Molar Volume: 233.9±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) =  7.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  387.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  143.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.05E-006  (Modified Grain method)
    Subcooled liquid VP: 1.68E-005 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):  0.003511
       log Kow used: 7.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.048821 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.01E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.441E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.20  (KowWin est)
  Log Kaw used:  -1.689  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.889
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5261
   Biowin2 (Non-Linear Model)     :   0.0008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1334  (months      )
   Biowin4 (Primary Survey Model) :   3.0644  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1422
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2047
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00224 Pa (1.68E-005 mm Hg)
  Log Koa (Koawin est  ): 8.889
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00134 
       Octanol/air (Koa) model:  0.00019 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0461 
       Mackay model           :  0.0968 
       Octanol/air (Koa) model:  0.015 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 102.5974 E-12 cm3/molecule-sec
      Half-Life =     0.104 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.251 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     4.966150 E-17 cm3/molecule-sec
      Half-Life =     0.231 Days (at 7E11 mol/cm3)
      Half-Life =      5.538 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0715 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.821E+005
      Log Koc:  5.260 

 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 = 4.536 (BCF = 3.433e+004)
       log Kow used: 7.20 (estimated)

 Volatilization from Water:
    Henry LC:  0.000501 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      4.188  hours
    Half-Life from Model Lake :      206.1  hours   (8.589 days)

 Removal In Wastewater Treatment:
    Total removal:              93.92  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.11  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0184          1.72         1000       
   Water     1.5             1.44e+003    1000       
   Soil      30.8            2.88e+003    1000       
   Sediment  67.6            1.3e+004     0          
     Persistence Time: 4.51e+003 hr

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