ChemSpider 2D Image | 4-(Trifluoromethoxy)benzyl bromide | C8H6BrF3O

4-(Trifluoromethoxy)benzyl bromide

  • Molecular FormulaC8H6BrF3O
  • Average mass255.032 Da
  • Monoisotopic mass253.955399 Da
  • ChemSpider ID125972

More details:

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

1-(Brommethyl)-4-(trifluormethoxy)benzol [German] [ACD/IUPAC Name]
1-(Bromomethyl)-4-(trifluoromethoxy)benzene [ACD/IUPAC Name]
1-(Bromométhyl)-4-(trifluorométhoxy)benzène [French] [ACD/IUPAC Name]
4-(Bromomethyl)phenyl trifluoromethyl ether
4-(Trifluoromethoxy)benzyl bromide [ACD/IUPAC Name]
50824-05-0 [RN]
Benzene, 1-(bromomethyl)-4-(trifluoromethoxy)- [ACD/Index Name]
FXFFOR D1E [WLN]
α-Bromo-4-(trifluoromethoxy)toluene
[4-(Bromomethyl)phenoxy]trifluoromethane
More...

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

MFCD00061238 [DBID]
370622_ALDRICH [DBID]
CCRIS 4693 [DBID]
MFCD00052326 [DBID]
ZINC00153629 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 203.2±35.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.1±3.0 kJ/mol
Flash Point: 94.4±0.0 °C
Index of Refraction: 1.490
Molar Refractivity: 46.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.87
ACD/LogD (pH 5.5): 3.48
ACD/BCF (pH 5.5): 261.49
ACD/KOC (pH 5.5): 1870.80
ACD/LogD (pH 7.4): 3.48
ACD/BCF (pH 7.4): 261.49
ACD/KOC (pH 7.4): 1870.80
Polar Surface Area: 9 Å2
Polarizability: 18.3±0.5 10-24cm3
Surface Tension: 31.2±3.0 dyne/cm
Molar Volume: 159.3±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) =  3.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  221.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  23.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.12  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  9.758
       log Kow used: 3.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.2942 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.19E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.127E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.93  (KowWin est)
  Log Kaw used:  -1.885  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.815
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1915
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0934  (months      )
   Biowin4 (Primary Survey Model) :   3.3179  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2747
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9841
 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):  14.9 Pa (0.112 mm Hg)
  Log Koa (Koawin est  ): 5.815
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.01E-007 
       Octanol/air (Koa) model:  1.6E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.26E-006 
       Mackay model           :  1.61E-005 
       Octanol/air (Koa) model:  1.28E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.2226 E-12 cm3/molecule-sec
      Half-Life =     0.752 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.024 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.17E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1500
      Log Koc:  3.176 

 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 = 2.326 (BCF = 212)
       log Kow used: 3.93 (estimated)

 Volatilization from Water:
    Henry LC:  0.000319 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      4.561  hours
    Half-Life from Model Lake :      183.7  hours   (7.653 days)

 Removal In Wastewater Treatment:
    Total removal:              35.05  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    25.34  percent
    Total to Air:                9.44  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.739           18           1000       
   Water     8.1             1.44e+003    1000       
   Soil      89.1            2.88e+003    1000       
   Sediment  2.05            1.3e+004     0          
     Persistence Time: 1.44e+003 hr

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