ChemSpider 2D Image | 3-(4-Bromophenyl)-7-hydroxy-2H-chromen-2-one | C15H9BrO3

3-(4-Bromophenyl)-7-hydroxy-2H-chromen-2-one

  • Molecular FormulaC15H9BrO3
  • Average mass317.134 Da
  • Monoisotopic mass315.973511 Da
  • ChemSpider ID4537967

More details:

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

2H-1-Benzopyran-2-one, 3-(4-bromophenyl)-7-hydroxy- [ACD/Index Name]
3-(4-Bromophenyl)-7-hydroxy-2H-chromen-2-one [ACD/IUPAC Name]
3-(4-Bromophényl)-7-hydroxy-2H-chromén-2-one [French] [ACD/IUPAC Name]
3-(4-Bromphenyl)-7-hydroxy-2H-chromen-2-on [German] [ACD/IUPAC Name]
3-(4???-Bromophenyl)-7-hydroxycoumarin
3-(4?-Bromophenyl)-7-hydroxycoumarin
3-(4’-Bromophenyl)-7-hydroxycoumarin
3-(4-BROMOPHENYL)-7-HYDROXY-2H-1-BENZOPYRAN-2-ONE
3-(4-bromophenyl)-7-hydroxychromen-2-one
3-(4�-Bromophenyl)-7-hydroxycoumarin
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00057825 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 506.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.6±3.0 kJ/mol
Flash Point: 260.2±30.1 °C
Index of Refraction: 1.686
Molar Refractivity: 73.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.87
ACD/LogD (pH 5.5): 4.36
ACD/BCF (pH 5.5): 1207.36
ACD/KOC (pH 5.5): 5581.18
ACD/LogD (pH 7.4): 4.17
ACD/BCF (pH 7.4): 784.75
ACD/KOC (pH 7.4): 3627.63
Polar Surface Area: 47 Å2
Polarizability: 29.2±0.5 10-24cm3
Surface Tension: 61.1±3.0 dyne/cm
Molar Volume: 193.9±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) =  3.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  446.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.35E-009  (Modified Grain method)
    Subcooled liquid VP: 9.92E-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):  26.31
       log Kow used: 3.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  43.437 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.29E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.727E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.69  (KowWin est)
  Log Kaw used:  -9.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.968
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7762
   Biowin2 (Non-Linear Model)     :   0.8600
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5589  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5053  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4071
   Biowin6 (MITI Non-Linear Model):   0.2102
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3471
 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):  1.32E-005 Pa (9.92E-008 mm Hg)
  Log Koa (Koawin est  ): 12.968
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.227 
       Octanol/air (Koa) model:  2.28 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.891 
       Mackay model           :  0.948 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.0237 E-12 cm3/molecule-sec
      Half-Life =     0.167 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.005 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.919 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.478E+004
      Log Koc:  4.170 

 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 = 2.139 (BCF = 137.6)
       log Kow used: 3.69 (estimated)

 Volatilization from Water:
    Henry LC:  1.29E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.083E+007  hours   (3.368E+006 days)
    Half-Life from Model Lake : 8.817E+008  hours   (3.674E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              18.13  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.90  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       0.0011          0.858        1000       
   Water     11.5            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  1.31            8.1e+003     0          
     Persistence Time: 1.82e+003 hr

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