ChemSpider 2D Image | 2-Bromo-2',4'-dihydroxyacetophenone | C8H7BrO3

2-Bromo-2',4'-dihydroxyacetophenone

  • Molecular FormulaC8H7BrO3
  • Average mass231.043 Da
  • Monoisotopic mass229.957855 Da
  • ChemSpider ID133109

More details:

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

2-Brom-1-(2,4-dihydroxyphenyl)ethanon [German] [ACD/IUPAC Name]
2-Bromo-1-(2,4-dihydroxyphenyl)ethanone [ACD/IUPAC Name]
2-Bromo-1-(2,4-dihydroxyphényl)éthanone [French] [ACD/IUPAC Name]
2-Bromo-2',4'-dihydroxyacetophenone
Ethanone, 2-bromo-1-(2,4-dihydroxyphenyl)- [ACD/Index Name]
MFCD03789098 [MDL number]
[2491-39-6] [RN]
1-(2,4-dihydroxyphenyl)-2-bromoethan-1-one
1-(2,4-dihydroxyphenyl)-2-bromoethanone
2,4-Dihydroxyphenacyl bromide
More...

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

594598_ALDRICH [DBID]
CCRIS 4693 [DBID]
ZINC02511024 [DBID]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 367.2±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.8±3.0 kJ/mol
Flash Point: 175.9±19.3 °C
Index of Refraction: 1.650
Molar Refractivity: 47.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.26
ACD/LogD (pH 5.5): 2.11
ACD/BCF (pH 5.5): 23.64
ACD/KOC (pH 5.5): 332.36
ACD/LogD (pH 7.4): 1.62
ACD/BCF (pH 7.4): 7.56
ACD/KOC (pH 7.4): 106.28
Polar Surface Area: 58 Å2
Polarizability: 18.9±0.5 10-24cm3
Surface Tension: 66.9±3.0 dyne/cm
Molar Volume: 131.0±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) =  1.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  339.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  120.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.36E-006  (Modified Grain method)
    Subcooled liquid VP: 2.11E-005 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):  3102
       log Kow used: 1.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.1894e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.54E-011  atm-m3/mole
   Group Method:   4.99E-014  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.313E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.83  (KowWin est)
  Log Kaw used:  -9.201  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.031
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8298
   Biowin2 (Non-Linear Model)     :   0.0339
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8078  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6069  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4418
   Biowin6 (MITI Non-Linear Model):   0.1091
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7044
 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):  0.00281 Pa (2.11E-005 mm Hg)
  Log Koa (Koawin est  ): 11.031
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00107 
       Octanol/air (Koa) model:  0.0264 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0371 
       Mackay model           :  0.0786 
       Octanol/air (Koa) model:  0.678 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.4761 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.640 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0578 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  239
      Log Koc:  2.378 

 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 = -0.128 (BCF = 0.7446)
       log Kow used: 1.83 (estimated)

 Volatilization from Water:
    Henry LC:  1.54E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.779E+007  hours   (2.408E+006 days)
    Half-Life from Model Lake : 6.304E+008  hours   (2.627E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  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       0.000317        1.28         1000       
   Water     24.8            360          1000       
   Soil      75.1            720          1000       
   Sediment  0.0742          3.24e+003    0          
     Persistence Time: 689 hr

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