ChemSpider 2D Image | 10,11-Dibromotetracyclo[6.4.2.0~2,7~.0~9,12~]tetradeca-2,4,6,13-tetraene | C14H12Br2

10,11-Dibromotetracyclo[6.4.2.02,7.09,12]tetradeca-2,4,6,13-tetraene

  • Molecular FormulaC14H12Br2
  • Average mass340.053 Da
  • Monoisotopic mass337.930573 Da
  • ChemSpider ID253204

More details:

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

10,11-Dibromotetracyclo[6.4.2.02,7.09,12]tetradeca-2,4,6,13-tetraene [ACD/IUPAC Name]
10,11-Dibromotétracyclo[6.4.2.02,7.09,12]tétradéca-2,4,6,13-tétraène [French] [ACD/IUPAC Name]
10,11-Dibromtetracyclo[6.4.2.02,7.09,12]tetradeca-2,4,6,13-tetraen [German] [ACD/IUPAC Name]
3,8-Ethenocyclobuta[b]naphthalene, 1,2-dibromo-1,2,2a,3,8,8a-hexahydro- [ACD/Index Name]

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

NSC146595 [DBID]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 388.6±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 61.3±3.0 kJ/mol
Flash Point: 220.9±27.1 °C
Index of Refraction: 1.686
Molar Refractivity: 72.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.72
ACD/LogD (pH 5.5): 4.55
ACD/BCF (pH 5.5): 1706.16
ACD/KOC (pH 5.5): 7162.69
ACD/LogD (pH 7.4): 4.55
ACD/BCF (pH 7.4): 1706.16
ACD/KOC (pH 7.4): 7162.69
Polar Surface Area: 0 Å2
Polarizability: 28.8±0.5 10-24cm3
Surface Tension: 52.6±3.0 dyne/cm
Molar Volume: 191.3±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) =  4.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  350.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  112.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.71E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000126 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):  0.6865
       log Kow used: 4.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.020865 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.60E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.115E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.70  (KowWin est)
  Log Kaw used:  -2.832  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.532
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6027
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3559  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2908  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0305
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0206
 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):  0.0168 Pa (0.000126 mm Hg)
  Log Koa (Koawin est  ): 7.532
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000179 
       Octanol/air (Koa) model:  8.36E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00641 
       Mackay model           :  0.0141 
       Octanol/air (Koa) model:  0.000668 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.6673 E-12 cm3/molecule-sec
      Half-Life =     0.158 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.897 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0102 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.812E+004
      Log Koc:  4.764 

 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 = 2.920 (BCF = 832.4)
       log Kow used: 4.70 (estimated)

 Volatilization from Water:
    Henry LC:  3.6E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      31.87  hours   (1.328 days)
    Half-Life from Model Lake :      502.3  hours   (20.93 days)

 Removal In Wastewater Treatment:
    Total removal:              66.30  percent
    Total biodegradation:        0.59  percent
    Total sludge adsorption:    65.12  percent
    Total to Air:                0.59  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0457          1.01         1000       
   Water     12.7            900          1000       
   Soil      72.3            1.8e+003     1000       
   Sediment  15              8.1e+003     0          
     Persistence Time: 1.19e+003 hr

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