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ChemSpider 2D Image | 1-(4-Bromophenyl)-3-(2-hydroxy-4-methylphenyl)-1,3-propanedione | C16H13BrO3

1-(4-Bromophenyl)-3-(2-hydroxy-4-methylphenyl)-1,3-propanedione

  • Molecular FormulaC16H13BrO3
  • Average mass333.177 Da
  • Monoisotopic mass332.004791 Da
  • ChemSpider ID766536

More details:

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

1-(4-Bromophenyl)-3-(2-hydroxy-4-methylphenyl)-1,3-propanedione [ACD/IUPAC Name]
1-(4-Bromophényl)-3-(2-hydroxy-4-méthylphényl)-1,3-propanedione [French] [ACD/IUPAC Name]
1-(4-Bromphenyl)-3-(2-hydroxy-4-methylphenyl)-1,3-propandion [German] [ACD/IUPAC Name]
1,3-Propanedione, 1-(4-bromophenyl)-3-(2-hydroxy-4-methylphenyl)- [ACD/Index Name]
1-(4-bromophenyl)-3-(2-hydroxy-4-methylphenyl)propane-1,3-dione
423741-76-8 [RN]
VS-13720

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

BIM-0048657.P001 [DBID]
CBMicro_048891 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 495.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 79.3±3.0 kJ/mol
    Flash Point: 253.7±28.7 °C
    Index of Refraction: 1.623
    Molar Refractivity: 80.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.57
    ACD/LogD (pH 5.5): 4.21
    ACD/BCF (pH 5.5): 925.40
    ACD/KOC (pH 5.5): 4619.81
    ACD/LogD (pH 7.4): 4.14
    ACD/BCF (pH 7.4): 788.11
    ACD/KOC (pH 7.4): 3934.45
    Polar Surface Area: 54 Å2
    Polarizability: 31.8±0.5 10-24cm3
    Surface Tension: 53.5±3.0 dyne/cm
    Molar Volume: 227.8±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) =  4.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  427.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.14E-009  (Modified Grain method)
    Subcooled liquid VP: 3.18E-007 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):  6.992
       log Kow used: 4.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  901.99 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.53E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.104E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.25  (KowWin est)
  Log Kaw used:  -8.512  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.762
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6627
   Biowin2 (Non-Linear Model)     :   0.0562
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2634  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1402  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3358
   Biowin6 (MITI Non-Linear Model):   0.1350
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8808
 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):  4.24E-005 Pa (3.18E-007 mm Hg)
  Log Koa (Koawin est  ): 12.762
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0708 
       Octanol/air (Koa) model:  1.42 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.719 
       Mackay model           :  0.85 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  81.2325 E-12 cm3/molecule-sec
      Half-Life =     0.132 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.580 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.784 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1455
      Log Koc:  3.163 

 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 = 1.732 (BCF = 53.9)
       log Kow used: 4.25 (estimated)

 Volatilization from Water:
    Henry LC:  7.53E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.419E+007  hours   (5.914E+005 days)
    Half-Life from Model Lake : 1.548E+008  hours   (6.451E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              42.58  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.16  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       0.00228         3.16         1000       
   Water     10.7            900          1000       
   Soil      84.8            1.8e+003     1000       
   Sediment  4.5             8.1e+003     0          
     Persistence Time: 1.9e+003 hr

    Click to predict properties on the Chemicalize site


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