Found 38 results

Search term: MF = 'C_{7}H_{4}BrF_{3}'
ChemSpider 2D Image | 4-Bromo-1-(difluoromethyl)-2-fluorobenzene | C7H4BrF3

4-Bromo-1-(difluoromethyl)-2-fluorobenzene

  • Molecular FormulaC7H4BrF3
  • Average mass225.006 Da
  • Monoisotopic mass223.944839 Da
  • ChemSpider ID2041912

More details:

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

4-Brom-1-(difluormethyl)-2-fluorbenzol [German] [ACD/IUPAC Name]
4-Bromo-1-(difluoromethyl)-2-fluorobenzene [ACD/IUPAC Name]
4-Bromo-1-(difluorométhyl)-2-fluorobenzène [French] [ACD/IUPAC Name]
749932-17-0 [RN]
Benzene, 4-bromo-1-(difluoromethyl)-2-fluoro- [ACD/Index Name]
MFCD06657963 [MDL number]
[749932-17-0] [RN]
4-Bromo-1-(difluoromethyl)-2-fluorobenzene, 4-Bromo-α,α,2-trifluorotoluene
4-Bromo-1-(difluoromethyl)-2-fluorobenzene; 4-Bromo-α,α,2-trifluorotoluene
4-Bromo-1-difluoromethyl-2-fluorobenzene
More...

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

Density: 1.6±0.1 g/cm3
Boiling Point: 199.1±35.0 °C at 760 mmHg
Vapour Pressure: 0.5±0.4 mmHg at 25°C
Enthalpy of Vaporization: 41.7±3.0 kJ/mol
Flash Point: 83.8±21.8 °C
Index of Refraction: 1.481
Molar Refractivity: 39.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.40
ACD/LogD (pH 5.5): 3.43
ACD/BCF (pH 5.5): 236.54
ACD/KOC (pH 5.5): 1741.20
ACD/LogD (pH 7.4): 3.43
ACD/BCF (pH 7.4): 236.54
ACD/KOC (pH 7.4): 1741.20
Polar Surface Area: 0 Å2
Polarizability: 15.5±0.5 10-24cm3
Surface Tension: 28.9±3.0 dyne/cm
Molar Volume: 137.8±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) =  3.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  170.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -10.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.55  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  37.46
       log Kow used: 3.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  50.835 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.225E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.44  (KowWin est)
  Log Kaw used:  -0.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.791
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2799
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1590  (months      )
   Biowin4 (Primary Survey Model) :   3.3831  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2766
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5829
 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):  188 Pa (1.41 mm Hg)
  Log Koa (Koawin est  ): 3.791
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.6E-008 
       Octanol/air (Koa) model:  1.52E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.76E-007 
       Mackay model           :  1.28E-006 
       Octanol/air (Koa) model:  1.21E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.0153 E-12 cm3/molecule-sec
      Half-Life =    10.534 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.26E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2188
      Log Koc:  3.340 

 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 = 1.948 (BCF = 88.66)
       log Kow used: 3.44 (estimated)

 Volatilization from Water:
    Henry LC:  0.0109 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.611  hours
    Half-Life from Model Lake :      143.4  hours   (5.973 days)

 Removal In Wastewater Treatment:
    Total removal:              82.05  percent
    Total biodegradation:        0.06  percent
    Total sludge adsorption:     7.20  percent
    Total to Air:               74.79  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       19.4            253          1000       
   Water     25.4            1.44e+003    1000       
   Soil      53.3            2.88e+003    1000       
   Sediment  1.88            1.3e+004     0          
     Persistence Time: 336 hr

Click to predict properties on the Chemicalize site


Advertisement