ChemSpider 2D Image | 5-Bromo-2,4-difluoroaniline | C6H4BrF2N

5-Bromo-2,4-difluoroaniline

  • Molecular FormulaC6H4BrF2N
  • Average mass208.003 Da
  • Monoisotopic mass206.949509 Da
  • ChemSpider ID2063438

More details:

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

452-92-6 [RN]
5-Brom-2,4-difluoranilin [German] [ACD/IUPAC Name]
5-Bromo-2,4-difluoroaniline [ACD/IUPAC Name]
5-Bromo-2,4-difluoroaniline [French] [ACD/IUPAC Name]
5-Bromo-2,4-difluorobenzenamine
Benzenamine, 5-bromo-2,4-difluoro- [ACD/Index Name]
ZR BF DF EE [WLN]
(2,4-Difluoro-5-bromoaniline, 3-bromo-4,6-difluoroaniline)
[452-92-6] [RN]
2,4-Difluoro-5-bromoaniline
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD03426368 [DBID]
656372_ALDRICH [DBID]
CCRIS 4693 [DBID]
ZINC02580921 [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: 223.2±35.0 °C at 760 mmHg
    Vapour Pressure: 0.1±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 46.0±3.0 kJ/mol
    Flash Point: 88.8±25.9 °C
    Index of Refraction: 1.570
    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: 2.54
    ACD/LogD (pH 5.5): 2.29
    ACD/BCF (pH 5.5): 32.42
    ACD/KOC (pH 5.5): 419.77
    ACD/LogD (pH 7.4): 2.29
    ACD/BCF (pH 7.4): 32.44
    ACD/KOC (pH 7.4): 419.97
    Polar Surface Area: 26 Å2
    Polarizability: 15.1±0.5 10-24cm3
    Surface Tension: 43.0±3.0 dyne/cm
    Molar Volume: 116.3±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) =  2.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  226.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  43.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0587  (Modified Grain method)
    Subcooled liquid VP: 0.0862 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):  378.9
       log Kow used: 2.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5373 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-006  atm-m3/mole
   Group Method:   7.22E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.240E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.37  (KowWin est)
  Log Kaw used:  -4.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.746
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.3156
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6547  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3127  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1536
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3674
 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):  11.5 Pa (0.0862 mm Hg)
  Log Koa (Koawin est  ): 6.746
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.61E-007 
       Octanol/air (Koa) model:  1.37E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.43E-006 
       Mackay model           :  2.09E-005 
       Octanol/air (Koa) model:  0.000109 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.7204 E-12 cm3/molecule-sec
      Half-Life =     1.385 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.625 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.52E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  198.3
      Log Koc:  2.297 

 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 = 1.122 (BCF = 13.26)
       log Kow used: 2.37 (estimated)

 Volatilization from Water:
    Henry LC:  7.22E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      118.4  hours   (4.934 days)
    Half-Life from Model Lake :       1413  hours   (58.87 days)

 Removal In Wastewater Treatment:
    Total removal:               3.17  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.67  percent
    Total to Air:                0.40  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.631           33.2         1000       
   Water     19.6            4.32e+003    1000       
   Soil      79.6            8.64e+003    1000       
   Sediment  0.139           3.89e+004    0          
     Persistence Time: 2.06e+003 hr

    Click to predict properties on the Chemicalize site


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