ChemSpider 2D Image | 5,13-Dibromo-1,9-diazatetracyclo[7.7.1.0~2,7~.0~10,15~]heptadeca-2,4,6,10,12,14-hexaene | C15H12Br2N2

5,13-Dibromo-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene

  • Molecular FormulaC15H12Br2N2
  • Average mass380.077 Da
  • Monoisotopic mass377.936707 Da
  • ChemSpider ID9924012

More details:

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

5,13-Dibrom-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen [German] [ACD/IUPAC Name]
5,13-Dibromo-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene [ACD/IUPAC Name]
5,13-Dibromo-1,9-diazatétracyclo[7.7.1.02,7.010,15]heptadéca-2,4,6,10,12,14-hexaène [French] [ACD/IUPAC Name]
6H,12H-5,11-Methanodibenzo[b,f][1,5]diazocine, 2,8-dibromo- [ACD/Index Name]
(±)-2,8-dibromo-6H,12H,5,11-methanodibenzo[b,f][1,5]diazocine
1042268-76-7 [RN]

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

Density: 1.9±0.1 g/cm3
Boiling Point: 528.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.3±3.0 kJ/mol
Flash Point: 273.2±30.1 °C
Index of Refraction: 1.787
Molar Refractivity: 84.5±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.46
ACD/LogD (pH 5.5): 4.55
ACD/BCF (pH 5.5): 1704.68
ACD/KOC (pH 5.5): 7154.61
ACD/LogD (pH 7.4): 4.56
ACD/BCF (pH 7.4): 1707.70
ACD/KOC (pH 7.4): 7167.29
Polar Surface Area: 6 Å2
Polarizability: 33.5±0.5 10-24cm3
Surface Tension: 75.7±5.0 dyne/cm
Molar Volume: 200.0±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) =  4.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  406.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.94E-007  (Modified Grain method)
    Subcooled liquid VP: 5.91E-006 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):  8.771
       log Kow used: 4.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  188.34 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.84E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.106E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.30  (KowWin est)
  Log Kaw used:  -4.935  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.235
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0004
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7426  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6052  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2978
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7088
 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):  0.000788 Pa (5.91E-006 mm Hg)
  Log Koa (Koawin est  ): 9.235
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00381 
       Octanol/air (Koa) model:  0.000422 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.121 
       Mackay model           :  0.233 
       Octanol/air (Koa) model:  0.0326 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 238.7058 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.538 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.250900 E-17 cm3/molecule-sec
      Half-Life =     0.916 Days (at 7E11 mol/cm3)
      Half-Life =     21.987 Hrs
   Fraction sorbed to airborne particulates (phi): 0.177 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7981
      Log Koc:  3.902 

 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 = 2.612 (BCF = 409.7)
       log Kow used: 4.30 (estimated)

 Volatilization from Water:
    Henry LC:  2.84E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4021  hours   (167.5 days)
    Half-Life from Model Lake : 4.403E+004  hours   (1835 days)

 Removal In Wastewater Treatment:
    Total removal:              45.27  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.82  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       0.0102          1.03         1000       
   Water     6.05            4.32e+003    1000       
   Soil      88.3            8.64e+003    1000       
   Sediment  5.63            3.89e+004    0          
     Persistence Time: 4.69e+003 hr

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