ChemSpider 2D Image | 2-Bromo-1,3-bis(4-methylphenyl)-1,3-propanedione | C17H15BrO2

2-Bromo-1,3-bis(4-methylphenyl)-1,3-propanedione

  • Molecular FormulaC17H15BrO2
  • Average mass331.204 Da
  • Monoisotopic mass330.025543 Da
  • ChemSpider ID12539744

More details:

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

1,3-Propanedione, 2-bromo-1,3-bis(4-methylphenyl)- [ACD/Index Name]
2-Brom-1,3-bis(4-methylphenyl)-1,3-propandion [German] [ACD/IUPAC Name]
2-Bromo-1,3-bis(4-methylphenyl)-1,3-propanedione [ACD/IUPAC Name]
2-Bromo-1,3-bis(4-méthylphényl)-1,3-propanedione [French] [ACD/IUPAC Name]
52046-56-7 [RN]
1,3-bis(4-methylphenyl)-2-bromopropane-1,3-dione
2-bromo-1,3-bis(4-methylphenyl)propane-1,3-dione
AGN-PC-0NICJ4
AKOS005167258
MCULE-9693854113
More...

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 440.9±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.8±3.0 kJ/mol
    Flash Point: 110.6±13.9 °C
    Index of Refraction: 1.601
    Molar Refractivity: 83.2±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.97
    ACD/LogD (pH 5.5): 4.09
    ACD/BCF (pH 5.5): 661.81
    ACD/KOC (pH 5.5): 3104.42
    ACD/LogD (pH 7.4): 2.63
    ACD/BCF (pH 7.4): 22.68
    ACD/KOC (pH 7.4): 106.39
    Polar Surface Area: 34 Å2
    Polarizability: 33.0±0.5 10-24cm3
    Surface Tension: 47.5±3.0 dyne/cm
    Molar Volume: 243.0±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) =  3.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  404.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.47E-007  (Modified Grain method)
    Subcooled liquid VP: 6.42E-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):  3.908
       log Kow used: 3.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.257 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.83E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.870E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.88  (KowWin est)
  Log Kaw used:  -8.126  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.006
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6667
   Biowin2 (Non-Linear Model)     :   0.0028
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3015  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2238  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1570
   Biowin6 (MITI Non-Linear Model):   0.0115
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2615
 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):  0.000856 Pa (6.42E-006 mm Hg)
  Log Koa (Koawin est  ): 12.006
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0035 
       Octanol/air (Koa) model:  0.249 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.112 
       Mackay model           :  0.219 
       Octanol/air (Koa) model:  0.952 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.8580 E-12 cm3/molecule-sec
      Half-Life =     1.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.020 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.166 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1486
      Log Koc:  3.172 

 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 = 1.447 (BCF = 27.99)
       log Kow used: 3.88 (estimated)

 Volatilization from Water:
    Henry LC:  1.83E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.823E+006  hours   (2.426E+005 days)
    Half-Life from Model Lake : 6.352E+007  hours   (2.647E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              24.90  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.62  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       0.00153         26           1000       
   Water     11.1            900          1000       
   Soil      86.9            1.8e+003     1000       
   Sediment  1.98            8.1e+003     0          
     Persistence Time: 1.87e+003 hr

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