ChemSpider 2D Image | pentabromoacetone | C3HBr5O

pentabromoacetone

  • Molecular FormulaC3HBr5O
  • Average mass452.559 Da
  • Monoisotopic mass447.594391 Da
  • ChemSpider ID59022

More details:

Featured data source
The Merck Index Online

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

1,1,1,3,3-Pentabromaceton [German] [ACD/IUPAC Name]
1,1,1,3,3-Pentabromoacetone [ACD/IUPAC Name]
1,1,1,3,3-Pentabromoacétone [French] [ACD/IUPAC Name]
1,1,1,3,3-pentabromopropan-2-one
2-Propanone, 1,1,1,3,3-pentabromo- [ACD/Index Name]
79-49-2 [RN]
pentabromoacetone
Propanone, pentabromo-
Pentabromaceton

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

FL257I110Y [DBID]
UNII:FL257I110Y [DBID]
UNII-FL257I110Y [DBID]

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

Density: 3.2±0.1 g/cm3
Boiling Point: 335.8±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.9±3.0 kJ/mol
Flash Point: 123.5±13.1 °C
Index of Refraction: 1.698
Molar Refractivity: 54.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 7.82
ACD/LogD (pH 5.5): 4.66
ACD/BCF (pH 5.5): 2051.99
ACD/KOC (pH 5.5): 8174.32
ACD/LogD (pH 7.4): 4.66
ACD/BCF (pH 7.4): 2051.99
ACD/KOC (pH 7.4): 8174.32
Polar Surface Area: 17 Å2
Polarizability: 21.6±0.5 10-24cm3
Surface Tension: 70.3±3.0 dyne/cm
Molar Volume: 141.5±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) =  2.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  328.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  105.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000254  (Modified Grain method)
    MP  (exp database):  79.5 deg C
    Subcooled liquid VP: 0.000839 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):  27.98
       log Kow used: 2.00 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.1 mg/L (20 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  344.56 mg/L
    Wat Sol (Exper. database match) =  0.10
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.406E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.00  (KowWin est)
  Log Kaw used:  -7.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.384
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1241
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1092  (months      )
   Biowin4 (Primary Survey Model) :   3.1960  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0158
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.7395
 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):  0.112 Pa (0.000839 mm Hg)
  Log Koa (Koawin est  ): 9.384
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.68E-005 
       Octanol/air (Koa) model:  0.000594 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000968 
       Mackay model           :  0.00214 
       Octanol/air (Koa) model:  0.0454 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0167 E-12 cm3/molecule-sec
      Half-Life =   639.308 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00155 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  26.61
      Log Koc:  1.425 

 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 = 0.842 (BCF = 6.95)
       log Kow used: 2.00 (estimated)

 Volatilization from Water:
    Henry LC:  1.01E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.233E+006  hours   (5.138E+004 days)
    Half-Life from Model Lake : 1.345E+007  hours   (5.605E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.15  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       0.00727         1.53e+004    1000       
   Water     23.2            1.44e+003    1000       
   Soil      76.7            2.88e+003    1000       
   Sediment  0.0915          1.3e+004     0          
     Persistence Time: 1.89e+003 hr

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