ChemSpider 2D Image | 3,5-Dibromo-2-hydroxy-2,4,6-cycloheptatrien-1-one | C7H4Br2O2

3,5-Dibromo-2-hydroxy-2,4,6-cycloheptatrien-1-one

  • Molecular FormulaC7H4Br2O2
  • Average mass279.914 Da
  • Monoisotopic mass277.857788 Da
  • ChemSpider ID542486

More details:

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

2,4,6-Cycloheptatrien-1-one, 3,5-dibromo-2-hydroxy- [ACD/Index Name]
3,5-Dibrom-2-hydroxy-2,4,6-cycloheptatrien-1-on [German] [ACD/IUPAC Name]
3,5-Dibromo-2-hydroxy-2,4,6-cycloheptatrien-1-one [ACD/IUPAC Name]
3,5-Dibromo-2-hydroxy-2,4,6-cycloheptatrién-1-one [French] [ACD/IUPAC Name]
3,5-Dibromo-2-hydroxycyclohepta-2,4,6-trien-1-one
3,5-Dibromotropolone
4636-40-2 [RN]

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

Density: 2.3±0.1 g/cm3
Boiling Point: 235.7±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 54.9±6.0 kJ/mol
Flash Point: 96.4±27.3 °C
Index of Refraction: 1.737
Molar Refractivity: 48.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.13
ACD/LogD (pH 5.5): 0.04
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.44
ACD/LogD (pH 7.4): -1.62
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 37 Å2
Polarizability: 19.2±0.5 10-24cm3
Surface Tension: 80.5±3.0 dyne/cm
Molar Volume: 120.3±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) =  1.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  354.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  118.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.58E-007  (Modified Grain method)
    Subcooled liquid VP: 3.83E-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):  1634
       log Kow used: 1.16 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  88 mg/L (25 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30.529 mg/L
    Wat Sol (Exper. database match) =  88.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.28E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.032E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.16  (KowWin est)
  Log Kaw used:  -4.757  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.917
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6875
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7760  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6219  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3703
   Biowin6 (MITI Non-Linear Model):   0.0086
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0746
 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):  0.000511 Pa (3.83E-006 mm Hg)
  Log Koa (Koawin est  ): 5.917
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00587 
       Octanol/air (Koa) model:  2.03E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.175 
       Mackay model           :  0.32 
       Octanol/air (Koa) model:  1.62E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.4596 E-12 cm3/molecule-sec
      Half-Life =     0.692 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.302 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.190876 E-17 cm3/molecule-sec
      Half-Life =     6.004 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.247 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.195 (BCF = 1.565)
       log Kow used: 1.16 (estimated)

 Volatilization from Water:
    Henry LC:  4.28E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2290  hours   (95.43 days)
    Half-Life from Model Lake : 2.513E+004  hours   (1047 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.31            14.9         1000       
   Water     40.1            360          1000       
   Soil      58.5            720          1000       
   Sediment  0.0835          3.24e+003    0          
     Persistence Time: 403 hr

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