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Search term: FZANYOHKIPVTGC (Found by InChIKey (skeleton match))

ChemSpider 2D Image | 2,4,6-Tribromo-2,5-cyclohexadien-1-one | C6H3Br3O

2,4,6-Tribromo-2,5-cyclohexadien-1-one

  • Molecular FormulaC6H3Br3O
  • Average mass330.799 Da
  • Monoisotopic mass327.773376 Da
  • ChemSpider ID19974719

More details:






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

2,4,6-Tribrom-2,5-cyclohexadien-1-on [German] [ACD/IUPAC Name]
2,4,6-Tribromo-2,5-cyclohexadien-1-one [ACD/IUPAC Name]
2,4,6-Tribromo-2,5-cyclohexadién-1-one [French] [ACD/IUPAC Name]
2,5-Cyclohexadien-1-one, 2,4,6-tribromo- [ACD/Index Name]
4-Bromo-2,6-dibromo-2,5-cyclohexadiene-1-one
2,4,6-Tribromo-2,5-cyclohexadienone

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 2.6±0.1 g/cm3
Boiling Point: 358.6±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.4±3.0 kJ/mol
Flash Point: 147.7±14.4 °C
Index of Refraction: 1.712
Molar Refractivity: 50.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.18
ACD/LogD (pH 5.5): 2.62
ACD/BCF (pH 5.5): 57.72
ACD/KOC (pH 5.5): 634.41
ACD/LogD (pH 7.4): 2.62
ACD/BCF (pH 7.4): 57.72
ACD/KOC (pH 7.4): 634.41
Polar Surface Area: 17 Å2
Polarizability: 20.0±0.5 10-24cm3
Surface Tension: 68.6±3.0 dyne/cm
Molar Volume: 128.6±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) =  2.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  322.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  97.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00023  (Modified Grain method)
    Subcooled liquid VP: 0.00116 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):  146
       log Kow used: 2.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  304.82 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.15E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.857E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.04  (KowWin est)
  Log Kaw used:  -5.677  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.717
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4584
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5325  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4544  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1608
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.4138
 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):  0.155 Pa (0.00116 mm Hg)
  Log Koa (Koawin est  ): 7.717
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.94E-005 
       Octanol/air (Koa) model:  1.28E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0007 
       Mackay model           :  0.00155 
       Octanol/air (Koa) model:  0.00102 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.5632 E-12 cm3/molecule-sec
      Half-Life =     0.851 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.216 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.318500 E-17 cm3/molecule-sec
      Half-Life =     3.598 Days (at 7E11 mol/cm3)
      Half-Life =     86.355 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00112 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  67.07
      Log Koc:  1.827 

 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 = 0.872 (BCF = 7.441)
       log Kow used: 2.04 (estimated)

 Volatilization from Water:
    Henry LC:  5.15E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.068E+004  hours   (861.6 days)
    Half-Life from Model Lake : 2.257E+005  hours   (9406 days)

 Removal In Wastewater Treatment:
    Total removal:               2.29  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.19  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.305           16.5         1000       
   Water     25.3            900          1000       
   Soil      74.3            1.8e+003     1000       
   Sediment  0.102           8.1e+003     0          
     Persistence Time: 1.12e+003 hr




                    

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