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Search term: 109919-26-8 (Found by approved synonym)
ChemSpider 2D Image | 2-Bromo-6-chloro-4-(trifluoromethyl)aniline | C7H4BrClF3N

2-Bromo-6-chloro-4-(trifluoromethyl)aniline

  • Molecular FormulaC7H4BrClF3N
  • Average mass274.466 Da
  • Monoisotopic mass272.916779 Da
  • ChemSpider ID644260

More details:

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

109919-26-8 [RN]
23079751 [Beilstein]
2-Brom-6-chlor-4-(trifluormethyl)anilin [German] [ACD/IUPAC Name]
2-Bromo-6-chloro-4-(trifluoromethyl)aniline [ACD/IUPAC Name]
2-Bromo-6-chloro-4-(trifluorométhyl)aniline [French] [ACD/IUPAC Name]
2-Bromo-6-chloro-4-(trifluoromethyl)benzenamine
622-496-3 [EINECS]
Benzenamine, 2-bromo-6-chloro-4-(trifluoromethyl)- [ACD/Index Name]
ZR BG FF DXFFF [WLN]
[109919-26-8] [RN]
More...

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

542652_ALDRICH [DBID]
MFCD00042180 [DBID] [MDL number]
ZINC00165074 [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: 224.8±40.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 46.1±3.0 kJ/mol
Flash Point: 89.7±27.3 °C
Index of Refraction: 1.539
Molar Refractivity: 48.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.02
ACD/LogD (pH 5.5): 3.43
ACD/BCF (pH 5.5): 240.38
ACD/KOC (pH 5.5): 1761.35
ACD/LogD (pH 7.4): 3.43
ACD/BCF (pH 7.4): 240.38
ACD/KOC (pH 7.4): 1761.35
Polar Surface Area: 26 Å2
Polarizability: 19.0±0.5 10-24cm3
Surface Tension: 36.4±3.0 dyne/cm
Molar Volume: 153.4±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) =  3.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  268.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  66.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00417  (Modified Grain method)
    Subcooled liquid VP: 0.0102 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):  15.3
       log Kow used: 3.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  35.602 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.89E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.843E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.57  (KowWin est)
  Log Kaw used:  -3.699  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.269
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4301
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6021  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7501  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0206
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0349
 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):  1.36 Pa (0.0102 mm Hg)
  Log Koa (Koawin est  ): 7.269
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.21E-006 
       Octanol/air (Koa) model:  4.56E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.97E-005 
       Mackay model           :  0.000176 
       Octanol/air (Koa) model:  0.000365 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.2141 E-12 cm3/molecule-sec
      Half-Life =    49.964 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000128 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  873.6
      Log Koc:  2.941 

 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 = 2.052 (BCF = 112.6)
       log Kow used: 3.57 (estimated)

 Volatilization from Water:
    Henry LC:  4.89E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        200  hours   (8.335 days)
    Half-Life from Model Lake :       2321  hours   (96.72 days)

 Removal In Wastewater Treatment:
    Total removal:              14.94  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.51  percent
    Total to Air:                0.24  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.711           1.2e+003     1000       
   Water     7.21            4.32e+003    1000       
   Soil      91.1            8.64e+003    1000       
   Sediment  0.954           3.89e+004    0          
     Persistence Time: 4.31e+003 hr

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