ChemSpider 2D Image | 3-(2-Bromophenoxy)-2-methyl-7-[(4-methylbenzyl)oxy]-4H-chromen-4-one | C24H19BrO4

3-(2-Bromophenoxy)-2-methyl-7-[(4-methylbenzyl)oxy]-4H-chromen-4-one

  • Molecular FormulaC24H19BrO4
  • Average mass451.309 Da
  • Monoisotopic mass450.046661 Da
  • ChemSpider ID1525865

More details:

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

3-(2-Bromophenoxy)-2-methyl-7-[(4-methylbenzyl)oxy]-4H-chromen-4-one [ACD/IUPAC Name]
3-(2-Bromophénoxy)-2-méthyl-7-[(4-méthylbenzyl)oxy]-4H-chromén-4-one [French] [ACD/IUPAC Name]
3-(2-Bromphenoxy)-2-methyl-7-[(4-methylbenzyl)oxy]-4H-chromen-4-on [German] [ACD/IUPAC Name]
4H-1-Benzopyran-4-one, 3-(2-bromophenoxy)-2-methyl-7-[(4-methylphenyl)methoxy]- [ACD/Index Name]
3-(2-Bromo-phenoxy)-2-methyl-7-(4-methyl-benzyloxy)-chromen-4-one
3-(2-bromophenoxy)-2-methyl-7-[(4-methylphenyl)methoxy]chromen-4-one

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

Density: 1.4±0.1 g/cm3
Boiling Point: 557.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.9±3.0 kJ/mol
Flash Point: 290.9±30.1 °C
Index of Refraction: 1.635
Molar Refractivity: 114.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 7.26
ACD/LogD (pH 5.5): 6.25
ACD/BCF (pH 5.5): 33081.64
ACD/KOC (pH 5.5): 59800.43
ACD/LogD (pH 7.4): 6.25
ACD/BCF (pH 7.4): 33081.64
ACD/KOC (pH 7.4): 59800.43
Polar Surface Area: 45 Å2
Polarizability: 45.4±0.5 10-24cm3
Surface Tension: 51.0±3.0 dyne/cm
Molar Volume: 319.7±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) =  6.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  532.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.7E-011  (Modified Grain method)
    Subcooled liquid VP: 4.06E-009 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):  0.002212
       log Kow used: 6.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00044147 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 :   6.45E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.249E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.81  (KowWin est)
  Log Kaw used:  -7.579  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.389
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8796
   Biowin2 (Non-Linear Model)     :   0.8571
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7941  (months      )
   Biowin4 (Primary Survey Model) :   3.1837  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3162
   Biowin6 (MITI Non-Linear Model):   0.0644
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5302
 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):  5.41E-007 Pa (4.06E-009 mm Hg)
  Log Koa (Koawin est  ): 14.389
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.54 
       Octanol/air (Koa) model:  60.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 244.4694 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.525 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): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.701E+005
      Log Koc:  5.231 

 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 = 3.708 (BCF = 5100)
       log Kow used: 6.82 (estimated)

 Volatilization from Water:
    Henry LC:  6.45E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.928E+006  hours   (8.035E+004 days)
    Half-Life from Model Lake : 2.104E+007  hours   (8.766E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.74  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.96  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       0.00363         0.35         1000       
   Water     1.67            1.44e+003    1000       
   Soil      31.2            2.88e+003    1000       
   Sediment  67.1            1.3e+004     0          
     Persistence Time: 4.51e+003 hr

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