Found 480 results

Search term: MF = 'C_{9}H_{6}BrF_{3}O_{3}'
ChemSpider 2D Image | 2-Bromo-1-[2-hydroxy-5-(trifluoromethoxy)phenyl]ethanone | C9H6BrF3O3

2-Bromo-1-[2-hydroxy-5-(trifluoromethoxy)phenyl]ethanone

  • Molecular FormulaC9H6BrF3O3
  • Average mass299.041 Da
  • Monoisotopic mass297.945221 Da
  • ChemSpider ID2058399

More details:

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

2-Brom-1-[2-hydroxy-5-(trifluormethoxy)phenyl]ethanon [German] [ACD/IUPAC Name]
2-Bromo-1-[2-hydroxy-5-(trifluoromethoxy)phenyl]ethanone [ACD/IUPAC Name]
2-Bromo-1-[2-hydroxy-5-(trifluorométhoxy)phényl]éthanone [French] [ACD/IUPAC Name]
Ethanone, 2-bromo-1-[2-hydroxy-5-(trifluoromethoxy)phenyl]- [ACD/Index Name]
2-bromo-1-[2-hydroxy-5-(trifluoromethoxy)phenyl]ethan-1-one
2-Bromo-2'-hydroxy-5'-(trifluoromethoxy)acetophenone
2-hydroxy-4-morpholinobenzaldehyde
2-Hydroxy-5-(trifluoromethoxy)phenacyl bromide
496052-53-0 [RN]
MFCD07366522 [MDL number]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 280.8±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.0±3.0 kJ/mol
Flash Point: 123.6±25.9 °C
Index of Refraction: 1.525
Molar Refractivity: 53.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.61
ACD/LogD (pH 5.5): 2.96
ACD/BCF (pH 5.5): 103.68
ACD/KOC (pH 5.5): 953.69
ACD/LogD (pH 7.4): 2.35
ACD/BCF (pH 7.4): 25.15
ACD/KOC (pH 7.4): 231.31
Polar Surface Area: 47 Å2
Polarizability: 21.0±0.5 10-24cm3
Surface Tension: 41.8±3.0 dyne/cm
Molar Volume: 173.0±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) =  3.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  318.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  105.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.74E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000228 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):  63.8
       log Kow used: 3.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2099.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.90E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.307E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.36  (KowWin est)
  Log Kaw used:  -5.550  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.910
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2931
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0301  (months      )
   Biowin4 (Primary Survey Model) :   3.2719  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4226
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8017
 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):  0.0304 Pa (0.000228 mm Hg)
  Log Koa (Koawin est  ): 8.910
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.87E-005 
       Octanol/air (Koa) model:  0.0002 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00355 
       Mackay model           :  0.00783 
       Octanol/air (Koa) model:  0.0157 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.6158 E-12 cm3/molecule-sec
      Half-Life =     0.402 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.822 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00569 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  427.5
      Log Koc:  2.631 

 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 = 1.048 (BCF = 11.16)
       log Kow used: 3.36 (estimated)

 Volatilization from Water:
    Henry LC:  6.9E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.468E+004  hours   (611.5 days)
    Half-Life from Model Lake : 1.602E+005  hours   (6677 days)

 Removal In Wastewater Treatment:
    Total removal:              10.22  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.06  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       0.144           9.65         1000       
   Water     12.5            1.44e+003    1000       
   Soil      86.6            2.88e+003    1000       
   Sediment  0.757           1.3e+004     0          
     Persistence Time: 1.95e+003 hr

Click to predict properties on the Chemicalize site


Advertisement