ChemSpider 2D Image | 7-[2-(4-Bromophenyl)-2-oxoethoxy]-4-methyl-2H-chromen-2-one | C18H13BrO4

7-[2-(4-Bromophenyl)-2-oxoethoxy]-4-methyl-2H-chromen-2-one

  • Molecular FormulaC18H13BrO4
  • Average mass373.197 Da
  • Monoisotopic mass371.999725 Da
  • ChemSpider ID4096756

More details:

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

2H-1-Benzopyran-2-one, 7-[2-(4-bromophenyl)-2-oxoethoxy]-4-methyl- [ACD/Index Name]
7-[2-(4-Bromophenyl)-2-oxoethoxy]-4-methyl-2H-chromen-2-one [ACD/IUPAC Name]
7-[2-(4-Bromophényl)-2-oxoéthoxy]-4-méthyl-2H-chromén-2-one [French] [ACD/IUPAC Name]
7-[2-(4-Bromphenyl)-2-oxoethoxy]-4-methyl-2H-chromen-2-on [German] [ACD/IUPAC Name]
7-[2-(4-bromophenyl)-2-oxoethoxy]-4-methylchromen-2-one
MFCD01328415

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

ZINC04747370 [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: 548.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.9±3.0 kJ/mol
    Flash Point: 285.8±30.1 °C
    Index of Refraction: 1.622
    Molar Refractivity: 88.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.21
    ACD/LogD (pH 5.5): 3.91
    ACD/BCF (pH 5.5): 555.87
    ACD/KOC (pH 5.5): 3209.64
    ACD/LogD (pH 7.4): 3.91
    ACD/BCF (pH 7.4): 555.87
    ACD/KOC (pH 7.4): 3209.64
    Polar Surface Area: 53 Å2
    Polarizability: 35.1±0.5 10-24cm3
    Surface Tension: 50.8±3.0 dyne/cm
    Molar Volume: 251.2±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) =  2.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  477.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.62E-009  (Modified Grain method)
    Subcooled liquid VP: 1.04E-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):  31.76
       log Kow used: 2.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  80.775 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.34E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.505E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.52  (KowWin est)
  Log Kaw used:  -6.261  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.781
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2932
   Biowin2 (Non-Linear Model)     :   0.0225
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3475  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3528  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3390
   Biowin6 (MITI Non-Linear Model):   0.0738
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3706
 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):  1.39E-005 Pa (1.04E-007 mm Hg)
  Log Koa (Koawin est  ): 8.781
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.216 
       Octanol/air (Koa) model:  0.000148 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.887 
       Mackay model           :  0.945 
       Octanol/air (Koa) model:  0.0117 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 245.2444 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.523 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.315001 E-17 cm3/molecule-sec
      Half-Life =     0.123 Days (at 7E11 mol/cm3)
      Half-Life =      2.953 Hrs
   Fraction sorbed to airborne particulates (phi): 0.916 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  280.3
      Log Koc:  2.448 

 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 = 0.398 (BCF = 2.499)
       log Kow used: 2.52 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.441E+004  hours   (3517 days)
    Half-Life from Model Lake :  9.21E+005  hours   (3.838E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               3.15  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.05  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       0.0361          0.773        1000       
   Water     22.4            900          1000       
   Soil      77.4            1.8e+003     1000       
   Sediment  0.19            8.1e+003     0          
     Persistence Time: 978 hr

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