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

3-Bromo-4-(trifluoromethyl)benzoic acid

  • Molecular FormulaC8H4BrF3O2
  • Average mass269.015 Da
  • Monoisotopic mass267.934662 Da
  • ChemSpider ID11354246

More details:

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

3-Brom-4-(trifluormethyl)benzoesäure [German] [ACD/IUPAC Name]
3-Bromo-4-(trifluoromethyl)benzoic acid [ACD/IUPAC Name]
581813-17-4 [RN]
Acide 3-bromo-4-(trifluorométhyl)benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 3-bromo-4-(trifluoromethyl)- [ACD/Index Name]
[581813-17-4] [RN]
2-Bromo-4-carboxybenzotrifluoride
2-Bromo-4-carboxybenzotrifluoride, 3-Bromo-α,α,α-trifluoro-p-toluic acid
2-Bromo-4-carboxybenzotrifluoride; 3-Bromo-α,α,α-trifluoro-p-toluic acid
3-Bromo-4-(Trifluoromethyl)benzoic Acid (en)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [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: 292.8±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 56.2±3.0 kJ/mol
    Flash Point: 130.9±27.3 °C
    Index of Refraction: 1.517
    Molar Refractivity: 45.9±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.80
    ACD/LogD (pH 5.5): 1.33
    ACD/BCF (pH 5.5): 1.82
    ACD/KOC (pH 5.5): 13.04
    ACD/LogD (pH 7.4): 0.38
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.47
    Polar Surface Area: 37 Å2
    Polarizability: 18.2±0.5 10-24cm3
    Surface Tension: 38.2±3.0 dyne/cm
    Molar Volume: 151.7±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) =  3.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  297.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000531  (Modified Grain method)
    Subcooled liquid VP: 0.00228 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):  12.14
       log Kow used: 3.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.389 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.75E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.548E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.73  (KowWin est)
  Log Kaw used:  -4.814  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.544
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1656
   Biowin2 (Non-Linear Model)     :   0.0032
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0436  (months      )
   Biowin4 (Primary Survey Model) :   3.0394  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5323
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8154
 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):  0.304 Pa (0.00228 mm Hg)
  Log Koa (Koawin est  ): 8.544
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.87E-006 
       Octanol/air (Koa) model:  8.59E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000356 
       Mackay model           :  0.000789 
       Octanol/air (Koa) model:  0.00683 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.5873 E-12 cm3/molecule-sec
      Half-Life =    18.212 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000573 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  171
      Log Koc:  2.233 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 3.73 (estimated)

 Volatilization from Water:
    Henry LC:  3.75E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2562  hours   (106.8 days)
    Half-Life from Model Lake : 2.809E+004  hours   (1170 days)

 Removal In Wastewater Treatment:
    Total removal:              19.42  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.17  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.833           437          1000       
   Water     11.5            1.44e+003    1000       
   Soil      85.9            2.88e+003    1000       
   Sediment  1.77            1.3e+004     0          
     Persistence Time: 2.11e+003 hr

    Click to predict properties on the Chemicalize site


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