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Search term: MF = 'C_{8}H_{4}BrF_{3}O_{2}'
ChemSpider 2D Image | 5-Bromo-2-hydroxy-3-(trifluoromethyl)benzaldehyde | C8H4BrF3O2

5-Bromo-2-hydroxy-3-(trifluoromethyl)benzaldehyde

  • Molecular FormulaC8H4BrF3O2
  • Average mass269.015 Da
  • Monoisotopic mass267.934662 Da
  • ChemSpider ID2059513

More details:

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

251300-30-8 [RN]
5-Brom-2-hydroxy-3-(trifluormethyl)benzaldehyd [German] [ACD/IUPAC Name]
5-Bromo-2-hydroxy-3-(trifluoromethyl)benzaldehyde [ACD/IUPAC Name]
5-Bromo-2-hydroxy-3-(trifluorométhyl)benzaldéhyde [French] [ACD/IUPAC Name]
Benzaldehyde, 5-bromo-2-hydroxy-3-(trifluoromethyl)- [ACD/Index Name]
[251300-30-8] [RN]
2-(2-Aminoanilino)-5-methylthiophene-3-carbonitrile
5-Bromo-3-(trifluoromethyl)salicylaldehyde
5-Bromo-3-(trifluoromethyl)salicylaldehyde, 5-Bromo-3-formyl-2-hydroxybenzotrifluoride
5-Bromo-3-(trifluoromethyl)salicylaldehyde; 5-Bromo-3-formyl-2-hydroxybenzotrifluoride
More...

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

    Density: 1.8±0.1 g/cm3
    Boiling Point: 219.1±35.0 °C at 760 mmHg
    Vapour Pressure: 0.1±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 47.4±3.0 kJ/mol
    Flash Point: 86.3±25.9 °C
    Index of Refraction: 1.550
    Molar Refractivity: 47.6±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.86
    ACD/LogD (pH 5.5): 3.59
    ACD/BCF (pH 5.5): 271.59
    ACD/KOC (pH 5.5): 1622.60
    ACD/LogD (pH 7.4): 2.05
    ACD/BCF (pH 7.4): 7.83
    ACD/KOC (pH 7.4): 46.79
    Polar Surface Area: 37 Å2
    Polarizability: 18.9±0.5 10-24cm3
    Surface Tension: 39.9±3.0 dyne/cm
    Molar Volume: 149.2±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) =  3.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  288.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  85.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000336  (Modified Grain method)
    Subcooled liquid VP: 0.00126 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):  35.55
       log Kow used: 3.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  131.08 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.09E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.346E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.86  (KowWin est)
  Log Kaw used:  -3.604  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.464
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3892
   Biowin2 (Non-Linear Model)     :   0.4825
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0344  (months      )
   Biowin4 (Primary Survey Model) :   3.2680  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6228
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8485
 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):  0.168 Pa (0.00126 mm Hg)
  Log Koa (Koawin est  ): 7.464
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.79E-005 
       Octanol/air (Koa) model:  7.14E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000645 
       Mackay model           :  0.00143 
       Octanol/air (Koa) model:  0.000571 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.0829 E-12 cm3/molecule-sec
      Half-Life =     0.626 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.513 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00104 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  637.3
      Log Koc:  2.804 

 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 = 1.822 (BCF = 66.4)
       log Kow used: 3.86 (estimated)

 Volatilization from Water:
    Henry LC:  6.09E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      159.4  hours   (6.64 days)
    Half-Life from Model Lake :       1876  hours   (78.17 days)

 Removal In Wastewater Treatment:
    Total removal:              24.33  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.80  percent
    Total to Air:                0.26  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.371           15           1000       
   Water     13.4            1.44e+003    1000       
   Soil      83.4            2.88e+003    1000       
   Sediment  2.84            1.3e+004     0          
     Persistence Time: 1.64e+003 hr

    Click to predict properties on the Chemicalize site


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