ChemSpider 2D Image | 4-Methyl-2-oxo-2H-chromen-7-yl 2,4-dibromobenzoate | C17H10Br2O4

4-Methyl-2-oxo-2H-chromen-7-yl 2,4-dibromobenzoate

  • Molecular FormulaC17H10Br2O4
  • Average mass438.067 Da
  • Monoisotopic mass435.894562 Da
  • ChemSpider ID3548979

More details:






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

2,4-Dibromobenzoate de 4-méthyl-2-oxo-2H-chromén-7-yle [French] [ACD/IUPAC Name]
4-Methyl-2-oxo-2H-chromen-7-yl 2,4-dibromobenzoate [ACD/IUPAC Name]
4-Methyl-2-oxo-2H-chromen-7-yl-2,4-dibrombenzoat [German] [ACD/IUPAC Name]
Benzoic acid, 2,4-dibromo-, 4-methyl-2-oxo-2H-1-benzopyran-7-yl ester [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.7±0.1 g/cm3
Boiling Point: 554.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.6±3.0 kJ/mol
Flash Point: 289.3±30.1 °C
Index of Refraction: 1.650
Molar Refractivity: 91.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.04
ACD/LogD (pH 5.5): 5.35
ACD/BCF (pH 5.5): 6878.60
ACD/KOC (pH 5.5): 19430.06
ACD/LogD (pH 7.4): 5.35
ACD/BCF (pH 7.4): 6878.60
ACD/KOC (pH 7.4): 19430.06
Polar Surface Area: 53 Å2
Polarizability: 36.3±0.5 10-24cm3
Surface Tension: 54.5±3.0 dyne/cm
Molar Volume: 250.9±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) =  4.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  487.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.66E-010  (Modified Grain method)
    Subcooled liquid VP: 5.62E-008 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):  0.3576
       log Kow used: 4.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4766 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.28E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.074E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.33  (KowWin est)
  Log Kaw used:  -5.031  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.361
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6667
   Biowin2 (Non-Linear Model)     :   0.8308
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2395  (months      )
   Biowin4 (Primary Survey Model) :   3.3666  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4797
   Biowin6 (MITI Non-Linear Model):   0.1505
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5198
 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):  7.49E-006 Pa (5.62E-008 mm Hg)
  Log Koa (Koawin est  ): 9.361
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.4 
       Octanol/air (Koa) model:  0.000564 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.935 
       Mackay model           :  0.97 
       Octanol/air (Koa) model:  0.0431 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 199.3743 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.644 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.075000 E-17 cm3/molecule-sec
      Half-Life =     0.189 Days (at 7E11 mol/cm3)
      Half-Life =      4.527 Hrs
   Fraction sorbed to airborne particulates (phi): 0.953 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4010
      Log Koc:  3.603 

 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 = 2.632 (BCF = 428.1)
       log Kow used: 4.33 (estimated)

 Volatilization from Water:
    Henry LC:  2.28E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5377  hours   (224 days)
    Half-Life from Model Lake : 5.883E+004  hours   (2451 days)

 Removal In Wastewater Treatment:
    Total removal:              46.89  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    46.43  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0255          1            1000       
   Water     12.3            1.44e+003    1000       
   Soil      79.6            2.88e+003    1000       
   Sediment  8.12            1.3e+004     0          
     Persistence Time: 1.79e+003 hr




                    

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