ChemSpider 2D Image | 3',5'-Dibromo-4'-hydroxyacetophenone | C8H6Br2O2

3',5'-Dibromo-4'-hydroxyacetophenone

  • Molecular FormulaC8H6Br2O2
  • Average mass293.940 Da
  • Monoisotopic mass291.873444 Da
  • ChemSpider ID68642

More details:

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

1-(3,5-Dibrom-4-hydroxyphenyl)ethanon [German] [ACD/IUPAC Name]
1-(3,5-Dibromo-4-hydroxyphenyl)ethanone [ACD/IUPAC Name]
1-(3,5-Dibromo-4-hydroxyphényl)éthanone [French] [ACD/IUPAC Name]
220-750-4 [EINECS]
2887-72-1 [RN]
3',5'-Dibromo-4'-hydroxyacetophenone
Ethanone, 1-(3,5-dibromo-4-hydroxyphenyl)- [ACD/Index Name]
MFCD00075779 [MDL number]
[2887-72-1] [RN]
1-(3,5-dibromo-4-hydroxyphenyl)ethan-1-one
More...

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

542245_ALDRICH [DBID]
CCRIS 4693 [DBID]
NSC41698 [DBID]
ZINC01673549 [DBID]

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

Density: 1.9±0.1 g/cm3
Boiling Point: 337.7±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.4±3.0 kJ/mol
Flash Point: 158.0±27.9 °C
Index of Refraction: 1.623
Molar Refractivity: 53.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.63
ACD/LogD (pH 5.5): 2.89
ACD/BCF (pH 5.5): 69.38
ACD/KOC (pH 5.5): 509.51
ACD/LogD (pH 7.4): 1.20
ACD/BCF (pH 7.4): 1.39
ACD/KOC (pH 7.4): 10.21
Polar Surface Area: 37 Å2
Polarizability: 21.2±0.5 10-24cm3
Surface Tension: 52.5±3.0 dyne/cm
Molar Volume: 151.8±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) =  2.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  327.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  118.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.57E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000131 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):  146.2
       log Kow used: 2.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12319 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.62E-010  atm-m3/mole
   Group Method:   2.34E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.153E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.97  (KowWin est)
  Log Kaw used:  -8.179  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.149
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5096
   Biowin2 (Non-Linear Model)     :   0.0169
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3115  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1341  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3700
   Biowin6 (MITI Non-Linear Model):   0.2019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2545
 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):  0.0175 Pa (0.000131 mm Hg)
  Log Koa (Koawin est  ): 11.149
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000172 
       Octanol/air (Koa) model:  0.0346 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00617 
       Mackay model           :  0.0136 
       Octanol/air (Koa) model:  0.735 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.4662 E-12 cm3/molecule-sec
      Half-Life =    22.942 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00986 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  204.5
      Log Koc:  2.311 

 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 = 0.350 (BCF = 2.236)
       log Kow used: 2.97 (estimated)

 Volatilization from Water:
    Henry LC:  2.34E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  4.29E+006  hours   (1.787E+005 days)
    Half-Life from Model Lake :  4.68E+007  hours   (1.95E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               5.44  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.32  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       0.00181         551          1000       
   Water     13              900          1000       
   Soil      86.8            1.8e+003     1000       
   Sediment  0.276           8.1e+003     0          
     Persistence Time: 1.77e+003 hr

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