ChemSpider 2D Image | 4-Bromo-3-fluoroaniline | C6H5BrFN

4-Bromo-3-fluoroaniline

  • Molecular FormulaC6H5BrFN
  • Average mass190.013 Da
  • Monoisotopic mass188.958939 Da
  • ChemSpider ID717948

More details:

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

3-Bromo-4-fluorobenzenamine
4-Brom-3-fluoranilin [German] [ACD/IUPAC Name]
4-Bromo-3-fluoroaniline [ACD/IUPAC Name]
4-Bromo-3-fluoroaniline [French] [ACD/IUPAC Name]
656-65-5 [RN]
Benzenamine, 4-bromo-3-fluoro- [ACD/Index Name]
ZR DF CE [WLN]
[656-65-5] [RN]
2,4-Difluoropropiophenone
4- bromine-3- fluorine benzene aniline
More...

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

MFCD00672933 [DBID]
518719_ALDRICH [DBID]
AA-516/30011027 [DBID]
CCRIS 4693 [DBID]
MFCD00129165 [DBID]
ZINC00338968 [DBID]

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

    Density: 1.7±0.1 g/cm3
    Boiling Point: 228.8±20.0 °C at 760 mmHg
    Vapour Pressure: 0.1±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 46.5±3.0 kJ/mol
    Flash Point: 92.2±21.8 °C
    Index of Refraction: 1.597
    Molar Refractivity: 38.2±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 2
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 2.41
    ACD/LogD (pH 5.5): 2.28
    ACD/BCF (pH 5.5): 31.51
    ACD/KOC (pH 5.5): 411.10
    ACD/LogD (pH 7.4): 2.28
    ACD/BCF (pH 7.4): 31.59
    ACD/KOC (pH 7.4): 412.07
    Polar Surface Area: 26 Å2
    Polarizability: 15.1±0.5 10-24cm3
    Surface Tension: 45.2±3.0 dyne/cm
    Molar Volume: 112.1±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) =  2.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  231.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  40.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0501  (Modified Grain method)
    Subcooled liquid VP: 0.0695 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):  694
       log Kow used: 2.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5651.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.85E-007  atm-m3/mole
   Group Method:   2.56E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.805E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.17  (KowWin est)
  Log Kaw used:  -4.442  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.612
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4970
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1014  (months      )
   Biowin4 (Primary Survey Model) :   3.3252  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1980
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2720
 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):  9.27 Pa (0.0695 mm Hg)
  Log Koa (Koawin est  ): 6.612
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.24E-007 
       Octanol/air (Koa) model:  1E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.17E-005 
       Mackay model           :  2.59E-005 
       Octanol/air (Koa) model:  8.04E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.6474 E-12 cm3/molecule-sec
      Half-Life =     0.277 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.321 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.88E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  119.9
      Log Koc:  2.079 

 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 = 0.968 (BCF = 9.292)
       log Kow used: 2.17 (estimated)

 Volatilization from Water:
    Henry LC:  2.56E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      316.7  hours   (13.19 days)
    Half-Life from Model Lake :       3570  hours   (148.8 days)

 Removal In Wastewater Treatment:
    Total removal:               2.58  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.34  percent
    Total to Air:                0.14  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.286           6.64         1000       
   Water     26.9            1.44e+003    1000       
   Soil      72.7            2.88e+003    1000       
   Sediment  0.133           1.3e+004     0          
     Persistence Time: 1.11e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement