Found 51 results

Search term: MF = 'C_{16}H_{14}Br_{2}'
ChemSpider 2D Image | 5,15-Dibromotricyclo[8.2.2.2~4,7~]hexadeca-1(12),4,6,10,13,15-hexaene | C16H14Br2

5,15-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 ID3791707

More details:

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

5,15-Dibromotricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene [ACD/IUPAC Name]
5,15-Dibromotricyclo[8.2.2.24,7]hexadéca-1(12),4,6,10,13,15-hexaène [French] [ACD/IUPAC Name]
5,15-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, 5,15-dibromo- [ACD/Index Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 414.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.2±3.0 kJ/mol
Flash Point: 239.3±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: 7.48
ACD/LogD (pH 5.5): 6.45
ACD/BCF (pH 5.5): 47065.51
ACD/KOC (pH 5.5): 76966.71
ACD/LogD (pH 7.4): 6.45
ACD/BCF (pH 7.4): 47065.51
ACD/KOC (pH 7.4): 76966.71
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) =  6.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  393.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  146.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.08E-007  (Modified Grain method)
    Subcooled liquid VP: 1.21E-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):  0.009324
       log Kow used: 6.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.10944 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 :   2.51E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.658E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.70  (KowWin est)
  Log Kaw used:  -1.989  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.689
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5903
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2983  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2532  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2102
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5419
 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):  0.00161 Pa (1.21E-005 mm Hg)
  Log Koa (Koawin est  ): 8.689
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00186 
       Octanol/air (Koa) model:  0.00012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0629 
       Mackay model           :  0.129 
       Octanol/air (Koa) model:  0.0095 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  80.3595 E-12 cm3/molecule-sec
      Half-Life =     0.133 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.597 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     4.815650 E-17 cm3/molecule-sec
      Half-Life =     0.238 Days (at 7E11 mol/cm3)
      Half-Life =      5.711 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0962 (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 = 4.462 (BCF = 2.895e+004)
       log Kow used: 6.70 (estimated)

 Volatilization from Water:
    Henry LC:  0.000251 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      6.416  hours
    Half-Life from Model Lake :      230.4  hours   (9.601 days)

 Removal In Wastewater Treatment:
    Total removal:              93.66  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.84  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0358          2.05         1000       
   Water     2.35            900          1000       
   Soil      31              1.8e+003     1000       
   Sediment  66.6            8.1e+003     0          
     Persistence Time: 2.81e+003 hr

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