ChemSpider 2D Image | 3-Bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-one | C11H11BrO

3-Bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-one

  • Molecular FormulaC11H11BrO
  • Average mass239.108 Da
  • Monoisotopic mass237.999313 Da
  • ChemSpider ID8785385

More details:

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

3-Brom-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-on [German] [ACD/IUPAC Name]
3-Bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-one [ACD/IUPAC Name]
3-Bromo-6,7,8,9-tétrahydro-5H-benzo[7]annulén-5-one [French] [ACD/IUPAC Name]
5H-Benzocyclohepten-5-one, 3-bromo-6,7,8,9-tetrahydro- [ACD/Index Name]
87779-78-0 [RN]
[87779-78-0] [RN]
3-bromo-6,7,8,9-tetra hydro-5h-benzo[7]annulen-5-one
3-Bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-on
3-bromo-6,7,8,9-tetrahydro-5h-benzocyclohepten-5-one
3-bromo-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
More...

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

CCRIS 4693 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 327.5±31.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 57.0±3.0 kJ/mol
    Flash Point: 92.0±12.2 °C
    Index of Refraction: 1.580
    Molar Refractivity: 55.5±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 4.00
    ACD/LogD (pH 5.5): 3.52
    ACD/BCF (pH 5.5): 280.47
    ACD/KOC (pH 5.5): 1966.99
    ACD/LogD (pH 7.4): 3.52
    ACD/BCF (pH 7.4): 280.47
    ACD/KOC (pH 7.4): 1966.99
    Polar Surface Area: 17 Å2
    Polarizability: 22.0±0.5 10-24cm3
    Surface Tension: 43.8±3.0 dyne/cm
    Molar Volume: 166.7±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) =  3.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  312.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000233  (Modified Grain method)
    Subcooled liquid VP: 0.00101 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):  10.82
       log Kow used: 3.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  129.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.35E-006  atm-m3/mole
   Group Method:   1.23E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.775E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.98  (KowWin est)
  Log Kaw used:  -3.863  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.843
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5849
   Biowin2 (Non-Linear Model)     :   0.1256
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4374  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2585  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3134
   Biowin6 (MITI Non-Linear Model):   0.2504
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3239
 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):  0.135 Pa (0.00101 mm Hg)
  Log Koa (Koawin est  ): 7.843
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.23E-005 
       Octanol/air (Koa) model:  1.71E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000804 
       Mackay model           :  0.00178 
       Octanol/air (Koa) model:  0.00137 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.1698 E-12 cm3/molecule-sec
      Half-Life =     1.166 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.997 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00129 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  513
      Log Koc:  2.710 

 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 = 1.525 (BCF = 33.51)
       log Kow used: 3.98 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      737.6  hours   (30.73 days)
    Half-Life from Model Lake :       8177  hours   (340.7 days)

 Removal In Wastewater Treatment:
    Total removal:              29.20  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.84  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       0.783           28           1000       
   Water     16.5            900          1000       
   Soil      79              1.8e+003     1000       
   Sediment  3.72            8.1e+003     0          
     Persistence Time: 1.15e+003 hr

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