ChemSpider 2D Image | 11-Bromotricyclo[6.2.1.0~2,7~]undeca-2,4,6,9-tetraene | C11H9Br

11-Bromotricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene

  • Molecular FormulaC11H9Br
  • Average mass221.093 Da
  • Monoisotopic mass219.988754 Da
  • ChemSpider ID242732

More details:

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

1,4-Methanonaphthalene, 9-bromo-1,4-dihydro- [ACD/Index Name]
11-Bromotricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene [ACD/IUPAC Name]
11-Bromotricyclo[6.2.1.02,7]undéca-2,4,6,9-tétraène [French] [ACD/IUPAC Name]
11-Bromtricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraen [German] [ACD/IUPAC Name]
1186312-49-1 [RN]
9-bromo-1,4-dihydro-1,4-methanonaphthalene
AC1L5IKR
AGN-PC-0JP21O
MCULE-8036431995
MolPort-002-800-159
More...

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

AE-477/13519260 [DBID]
NSC122948 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 290.9±29.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 50.9±3.0 kJ/mol
Flash Point: 110.1±13.9 °C
Index of Refraction: 1.667
Molar Refractivity: 53.1±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.56
ACD/LogD (pH 5.5): 3.43
ACD/BCF (pH 5.5): 239.11
ACD/KOC (pH 5.5): 1754.71
ACD/LogD (pH 7.4): 3.43
ACD/BCF (pH 7.4): 239.11
ACD/KOC (pH 7.4): 1754.71
Polar Surface Area: 0 Å2
Polarizability: 21.0±0.5 10-24cm3
Surface Tension: 49.0±3.0 dyne/cm
Molar Volume: 142.7±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) =  3.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  270.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  59.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00442  (Modified Grain method)
    Subcooled liquid VP: 0.00929 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):  15.8
       log Kow used: 3.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9357 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.02E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.138E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.90  (KowWin est)
  Log Kaw used:  -1.908  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.808
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7055
   Biowin2 (Non-Linear Model)     :   0.0317
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5898  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4271  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1893
   Biowin6 (MITI Non-Linear Model):   0.0299
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5431
 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):  1.24 Pa (0.00929 mm Hg)
  Log Koa (Koawin est  ): 5.808
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.42E-006 
       Octanol/air (Koa) model:  1.58E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.75E-005 
       Mackay model           :  0.000194 
       Octanol/air (Koa) model:  1.26E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.0344 E-12 cm3/molecule-sec
      Half-Life =     0.170 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.036 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): 0.000141 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5603
      Log Koc:  3.748 

 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 = 2.305 (BCF = 201.6)
       log Kow used: 3.90 (estimated)

 Volatilization from Water:
    Henry LC:  0.000302 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        4.4  hours
    Half-Life from Model Lake :      172.7  hours   (7.195 days)

 Removal In Wastewater Treatment:
    Total removal:              33.65  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    24.20  percent
    Total to Air:                9.20  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0758          1.03         1000       
   Water     11.2            900          1000       
   Soil      86.7            1.8e+003     1000       
   Sediment  2.09            8.1e+003     0          
     Persistence Time: 951 hr

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