ChemSpider 2D Image | 3-(4-Bromophenyl)-2-methyl-4-oxo-4H-chromen-7-yl acetate | C18H13BrO4

3-(4-Bromophenyl)-2-methyl-4-oxo-4H-chromen-7-yl acetate

  • Molecular FormulaC18H13BrO4
  • Average mass373.197 Da
  • Monoisotopic mass371.999725 Da
  • ChemSpider ID1117101

More details:

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

3-(4-Bromophenyl)-2-methyl-4-oxo-4H-chromen-7-yl acetate [ACD/IUPAC Name]
3-(4-Bromphenyl)-2-methyl-4-oxo-4H-chromen-7-yl-acetat [German] [ACD/IUPAC Name]
4H-1-Benzopyran-4-one, 7-(acetyloxy)-3-(4-bromophenyl)-2-methyl- [ACD/Index Name]
Acétate de 3-(4-bromophényl)-2-méthyl-4-oxo-4H-chromén-7-yle [French] [ACD/IUPAC Name]
[3-(4-bromophenyl)-2-methyl-4-oxochromen-7-yl] acetate
3-(4-bromophenyl)-2-methyl-4-oxochromen-7-yl acetate
610758-60-6 [RN]
Acetic acid 3-(4-bromo-phenyl)-2-methyl-4-oxo-4H-chromen-7-yl ester
MFCD03267619

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

ZINC01165711 [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: 489.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.5±3.0 kJ/mol
    Flash Point: 249.6±28.7 °C
    Index of Refraction: 1.618
    Molar Refractivity: 87.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.39
    ACD/LogD (pH 5.5): 4.43
    ACD/BCF (pH 5.5): 1370.36
    ACD/KOC (pH 5.5): 6122.71
    ACD/LogD (pH 7.4): 4.43
    ACD/BCF (pH 7.4): 1370.36
    ACD/KOC (pH 7.4): 6122.71
    Polar Surface Area: 53 Å2
    Polarizability: 34.9±0.5 10-24cm3
    Surface Tension: 49.8±3.0 dyne/cm
    Molar Volume: 251.1±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) =  4.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  450.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.02E-009  (Modified Grain method)
    Subcooled liquid VP: 4.77E-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):  0.5915
       log Kow used: 4.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.50414 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.71E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.488E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.54  (KowWin est)
  Log Kaw used:  -7.955  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.495
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7725
   Biowin2 (Non-Linear Model)     :   0.8706
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2980  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4396  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4837
   Biowin6 (MITI Non-Linear Model):   0.2203
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0331
 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):  6.36E-005 Pa (4.77E-007 mm Hg)
  Log Koa (Koawin est  ): 12.495
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0472 
       Octanol/air (Koa) model:  0.767 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.63 
       Mackay model           :  0.791 
       Octanol/air (Koa) model:  0.984 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.0493 E-12 cm3/molecule-sec
      Half-Life =     0.178 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.137 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   126.000000 E-17 cm3/molecule-sec
      Half-Life =     0.009 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Min
   Fraction sorbed to airborne particulates (phi): 0.71 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  871.6
      Log Koc:  2.940 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.135E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.124  days   
  Kb Half-Life at pH 7:      11.243  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.957 (BCF = 90.68)
       log Kow used: 4.54 (estimated)

 Volatilization from Water:
    Henry LC:  2.71E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.174E+006  hours   (1.739E+005 days)
    Half-Life from Model Lake : 4.553E+007  hours   (1.897E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              58.12  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    57.58  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       0.00354         0.208        1000       
   Water     12.1            900          1000       
   Soil      78              1.8e+003     1000       
   Sediment  9.94            8.1e+003     0          
     Persistence Time: 1.55e+003 hr

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