ChemSpider 2D Image | 3-(2-Bromophenoxy)-2-methyl-4-oxo-4H-chromen-7-yl acetate | C18H13BrO5

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

  • Molecular FormulaC18H13BrO5
  • Average mass389.197 Da
  • Monoisotopic mass387.994629 Da
  • ChemSpider ID943228

More details:

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

3-(2-Bromophenoxy)-2-methyl-4-oxo-4H-chromen-7-yl acetate [ACD/IUPAC Name]
3-(2-Bromphenoxy)-2-methyl-4-oxo-4H-chromen-7-yl-acetat [German] [ACD/IUPAC Name]
4H-1-Benzopyran-4-one, 7-(acetyloxy)-3-(2-bromophenoxy)-2-methyl- [ACD/Index Name]
Acétate de 3-(2-bromophénoxy)-2-méthyl-4-oxo-4H-chromén-7-yle [French] [ACD/IUPAC Name]
Acetic acid 3-(2-bromo-phenoxy)-2-methyl-4-oxo-4H-chromen-7-yl ester
[3-(2-bromophenoxy)-2-methyl-4-oxochromen-7-yl] acetate
3-(2-bromophenoxy)-2-methyl-4-oxochromen-7-yl acetate
300716-70-5 [RN]

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

BAS 00158923 [DBID]
ZINC00836894 [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: 481.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.6±3.0 kJ/mol
    Flash Point: 244.8±28.7 °C
    Index of Refraction: 1.618
    Molar Refractivity: 89.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.57
    ACD/LogD (pH 5.5): 4.53
    ACD/BCF (pH 5.5): 1646.96
    ACD/KOC (pH 5.5): 6983.92
    ACD/LogD (pH 7.4): 4.53
    ACD/BCF (pH 7.4): 1646.96
    ACD/KOC (pH 7.4): 6983.92
    Polar Surface Area: 62 Å2
    Polarizability: 35.6±0.5 10-24cm3
    Surface Tension: 51.7±3.0 dyne/cm
    Molar Volume: 256.4±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) =  4.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  462.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.89E-009  (Modified Grain method)
    Subcooled liquid VP: 2.39E-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):  1.18
       log Kow used: 4.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.82937 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 :   1.47E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.688E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.08  (KowWin est)
  Log Kaw used:  -7.221  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.301
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8967
   Biowin2 (Non-Linear Model)     :   0.9807
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2046  (months      )
   Biowin4 (Primary Survey Model) :   3.4937  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6313
   Biowin6 (MITI Non-Linear Model):   0.4005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1449
 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):  3.19E-005 Pa (2.39E-007 mm Hg)
  Log Koa (Koawin est  ): 11.301
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0941 
       Octanol/air (Koa) model:  0.0491 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.773 
       Mackay model           :  0.883 
       Octanol/air (Koa) model:  0.797 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.0587 E-12 cm3/molecule-sec
      Half-Life =     0.164 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.973 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    52.500000 E-17 cm3/molecule-sec
      Half-Life =     0.022 Days (at 7E11 mol/cm3)
      Half-Life =     31.433 Min
   Fraction sorbed to airborne particulates (phi): 0.828 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  365.6
      Log Koc:  2.563 

 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 = 1.598 (BCF = 39.66)
       log Kow used: 4.08 (estimated)

 Volatilization from Water:
    Henry LC:  1.47E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.857E+005  hours   (3.274E+004 days)
    Half-Life from Model Lake : 8.572E+006  hours   (3.572E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              33.85  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.50  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       0.00967         0.463        1000       
   Water     12              1.44e+003    1000       
   Soil      83.6            2.88e+003    1000       
   Sediment  4.37            1.3e+004     0          
     Persistence Time: 1.89e+003 hr

    Click to predict properties on the Chemicalize site


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