Found 148 results

Search term: MF = 'C_{19}H_{15}BrO_{3}'
ChemSpider 2D Image | 3-(4-Bromophenyl)-7-[(2-methyl-2-propen-1-yl)oxy]-4H-chromen-4-one | C19H15BrO3

3-(4-Bromophenyl)-7-[(2-methyl-2-propen-1-yl)oxy]-4H-chromen-4-one

  • Molecular FormulaC19H15BrO3
  • Average mass371.225 Da
  • Monoisotopic mass370.020447 Da
  • ChemSpider ID1257890

More details:

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

3-(4-Bromophenyl)-7-[(2-methyl-2-propen-1-yl)oxy]-4H-chromen-4-one [ACD/IUPAC Name]
3-(4-Bromophényl)-7-[(2-méthyl-2-propén-1-yl)oxy]-4H-chromén-4-one [French] [ACD/IUPAC Name]
3-(4-Bromphenyl)-7-[(2-methyl-2-propen-1-yl)oxy]-4H-chromen-4-on [German] [ACD/IUPAC Name]
4H-1-Benzopyran-4-one, 3-(4-bromophenyl)-7-[(2-methyl-2-propen-1-yl)oxy]- [ACD/Index Name]
3-(4-bromophenyl)-7-(2-methylprop-2-enoxy)chromen-4-one
3-(4-bromophenyl)-7-(2-methylprop-2-enyloxy)chromen-4-one
3-(4-bromophenyl)-7-[(2-methylprop-2-en-1-yl)oxy]-4H-chromen-4-one
610762-20-4 [RN]

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

ZINC01463976 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 494.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.2±3.0 kJ/mol
    Flash Point: 252.9±28.7 °C
    Index of Refraction: 1.615
    Molar Refractivity: 92.0±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.74
    ACD/LogD (pH 5.5): 5.42
    ACD/BCF (pH 5.5): 7770.64
    ACD/KOC (pH 5.5): 21202.14
    ACD/LogD (pH 7.4): 5.42
    ACD/BCF (pH 7.4): 7770.64
    ACD/KOC (pH 7.4): 21202.14
    Polar Surface Area: 36 Å2
    Polarizability: 36.5±0.5 10-24cm3
    Surface Tension: 47.0±3.0 dyne/cm
    Molar Volume: 263.9±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) =  5.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  444.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.61E-008  (Modified Grain method)
    Subcooled liquid VP: 6.54E-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):  0.04449
       log Kow used: 5.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.018333 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.75E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.768E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.87  (KowWin est)
  Log Kaw used:  -7.145  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.015
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7311
   Biowin2 (Non-Linear Model)     :   0.5257
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1041  (months      )
   Biowin4 (Primary Survey Model) :   3.2906  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4086
   Biowin6 (MITI Non-Linear Model):   0.1376
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1419
 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):  8.72E-005 Pa (6.54E-007 mm Hg)
  Log Koa (Koawin est  ): 13.015
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0344 
       Octanol/air (Koa) model:  2.54 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.554 
       Mackay model           :  0.733 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 287.6484 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.773 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    11.700000 E-17 cm3/molecule-sec
      Half-Life =     0.098 Days (at 7E11 mol/cm3)
      Half-Life =      2.351 Hrs
   Fraction sorbed to airborne particulates (phi): 0.644 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9132
      Log Koc:  3.961 

 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 = 2.982 (BCF = 958.3)
       log Kow used: 5.87 (estimated)

 Volatilization from Water:
    Henry LC:  1.75E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.446E+005  hours   (2.686E+004 days)
    Half-Life from Model Lake : 7.032E+006  hours   (2.93E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              91.51  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.75  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       0.00508         0.647        1000       
   Water     3.19            1.44e+003    1000       
   Soil      44.7            2.88e+003    1000       
   Sediment  52.1            1.3e+004     0          
     Persistence Time: 4.03e+003 hr

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