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Search term: BMZMHUHJOZDHJW-UHFFFAOYSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | 8-Bromo-6-chloro-3-(4-hydroxyphenyl)-4-methyl-2H-chromen-2-one | C16H10BrClO3

8-Bromo-6-chloro-3-(4-hydroxyphenyl)-4-methyl-2H-chromen-2-one

  • Molecular FormulaC16H10BrClO3
  • Average mass365.606 Da
  • Monoisotopic mass363.950165 Da
  • ChemSpider ID3156506

More details:

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

2H-1-Benzopyran-2-one, 8-bromo-6-chloro-3-(4-hydroxyphenyl)-4-methyl- [ACD/Index Name]
8-Brom-6-chlor-3-(4-hydroxyphenyl)-4-methyl-2H-chromen-2-on [German] [ACD/IUPAC Name]
8-Bromo-6-chloro-3-(4-hydroxyphenyl)-4-methyl-2H-chromen-2-one [ACD/IUPAC Name]
8-Bromo-6-chloro-3-(4-hydroxyphényl)-4-méthyl-2H-chromén-2-one [French] [ACD/IUPAC Name]
331821-16-0 [RN]
8-Bromo-6-chloro-3-(4???-hydroxyphenyl)-4-methylcoumarin
8-Bromo-6-chloro-3-(4?-hydroxyphenyl)-4-methylcoumarin
8-Bromo-6-chloro-3-(4’-hydroxyphenyl)-4-methylcoumarin
8-bromo-6-chloro-3-(4-hydroxyphenyl)-4-methylchromen-2-one
MFCD02660602

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

ZINC02581722 [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: 539.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.8±3.0 kJ/mol
Flash Point: 280.1±30.1 °C
Index of Refraction: 1.668
Molar Refractivity: 83.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 5.98
ACD/LogD (pH 5.5): 5.37
ACD/BCF (pH 5.5): 7083.73
ACD/KOC (pH 5.5): 19842.59
ACD/LogD (pH 7.4): 5.37
ACD/BCF (pH 7.4): 7038.03
ACD/KOC (pH 7.4): 19714.55
Polar Surface Area: 47 Å2
Polarizability: 33.1±0.5 10-24cm3
Surface Tension: 57.2±3.0 dyne/cm
Molar Volume: 223.8±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) =  3.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  476.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.16E-010  (Modified Grain method)
    Subcooled liquid VP: 1.58E-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):  14.06
       log Kow used: 3.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.877 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.57E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.390E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.66  (KowWin est)
  Log Kaw used:  -7.979  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.639
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7059
   Biowin2 (Non-Linear Model)     :   0.0296
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4436  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5237  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1759
   Biowin6 (MITI Non-Linear Model):   0.0032
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8247
 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):  2.11E-006 Pa (1.58E-008 mm Hg)
  Log Koa (Koawin est  ): 11.639
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.42 
       Octanol/air (Koa) model:  0.107 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.981 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  0.895 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 117.0958 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.096 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    63.196217 E-17 cm3/molecule-sec
      Half-Life =     0.018 Days (at 7E11 mol/cm3)
      Half-Life =     26.113 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.502E+004
      Log Koc:  4.398 

 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 = 2.121 (BCF = 132.3)
       log Kow used: 3.66 (estimated)

 Volatilization from Water:
    Henry LC:  2.57E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.356E+006  hours   (1.815E+005 days)
    Half-Life from Model Lake : 4.752E+007  hours   (1.98E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              17.21  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.00  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       0.0143          0.363        1000       
   Water     17.1            900          1000       
   Soil      81.1            1.8e+003     1000       
   Sediment  1.8             8.1e+003     0          
     Persistence Time: 1.12e+003 hr

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