ChemSpider 2D Image | Ethyl 3-(3-bromophenyl)-5,7-dihydroxy-4-oxo-4H-chromene-2-carboxylate | C18H13BrO6

Ethyl 3-(3-bromophenyl)-5,7-dihydroxy-4-oxo-4H-chromene-2-carboxylate

  • Molecular FormulaC18H13BrO6
  • Average mass405.196 Da
  • Monoisotopic mass403.989532 Da
  • ChemSpider ID8106732

More details:

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

3-(3-Bromophényl)-5,7-dihydroxy-4-oxo-4H-chromène-2-carboxylate d'éthyle [French] [ACD/IUPAC Name]
3-(3-bromophenyl)-5,7-dihydroxy-4-oxo-4H-chromene-2-carboxylic acid ethyl ester
4H-1-Benzopyran-2-carboxylic acid, 3-(3-bromophenyl)-5,7-dihydroxy-4-oxo-, ethyl ester [ACD/Index Name]
Ethyl 3-(3-bromophenyl)-5,7-dihydroxy-4-oxo-4H-chromene-2-carboxylate [ACD/IUPAC Name]
Ethyl-3-(3-bromphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-2-carboxylat [German] [ACD/IUPAC Name]
3-(3-bromophenyl)-5,7-dihydroxy-4-oxo-4H-chromene-2-carboxylic acid, ethyl ester
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL439334/

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

AIDS348795 [DBID]
AIDS-348795 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 585.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.7±3.0 kJ/mol
Flash Point: 307.8±30.1 °C
Index of Refraction: 1.669
Molar Refractivity: 91.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.10
ACD/LogD (pH 5.5): 3.90
ACD/BCF (pH 5.5): 515.21
ACD/KOC (pH 5.5): 2850.45
ACD/LogD (pH 7.4): 2.51
ACD/BCF (pH 7.4): 20.75
ACD/KOC (pH 7.4): 114.78
Polar Surface Area: 93 Å2
Polarizability: 36.2±0.5 10-24cm3
Surface Tension: 67.0±3.0 dyne/cm
Molar Volume: 244.4±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) =  4.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  520.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.15E-012  (Modified Grain method)
    Subcooled liquid VP: 1.47E-010 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):  2.288
       log Kow used: 4.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  87.529 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.76E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.680E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.30  (KowWin est)
  Log Kaw used:  -12.948  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.248
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9888
   Biowin2 (Non-Linear Model)     :   0.9633
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3401  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4729  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5577
   Biowin6 (MITI Non-Linear Model):   0.2847
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3293
 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):  1.96E-008 Pa (1.47E-010 mm Hg)
  Log Koa (Koawin est  ): 17.248
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  153 
       Octanol/air (Koa) model:  4.35E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 240.4417 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.534 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   126.000000 E-17 cm3/molecule-sec
      Half-Life =     0.009 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3832
      Log Koc:  3.583 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.237E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.521  years  
  Kb Half-Life at pH 7:      35.212  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.773 (BCF = 59.29)
       log Kow used: 4.30 (estimated)

 Volatilization from Water:
    Henry LC:  2.76E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.27E+011  hours   (1.779E+010 days)
    Half-Life from Model Lake : 4.658E+012  hours   (1.941E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              45.27  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.83  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       0.000167        0.181        1000       
   Water     10.6            900          1000       
   Soil      84.4            1.8e+003     1000       
   Sediment  5.02            8.1e+003     0          
     Persistence Time: 1.91e+003 hr

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