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Search term: 445-02-3 (Found by approved synonym)
ChemSpider 2D Image | 4-Bromo-2-(trifluoromethyl)aniline | C7H5BrF3N

4-Bromo-2-(trifluoromethyl)aniline

  • Molecular FormulaC7H5BrF3N
  • Average mass240.020 Da
  • Monoisotopic mass238.955734 Da
  • ChemSpider ID61275

More details:

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

207-150-8 [EINECS]
2211504 [Beilstein]
2-Amino-5-bromobenzotrifluoride
445-02-3 [RN]
4-Brom-2-(trifluormethyl)anilin [German] [ACD/IUPAC Name]
4-Bromo-2-(trifluoromethyl)aniline [ACD/IUPAC Name]
4-Bromo-2-(trifluorométhyl)aniline [French] [ACD/IUPAC Name]
4-Bromo-2-(trifluoromethyl)benzenamine
4-Bromo-α,α,α-trifluoro-o-toluidine
Benzenamine, 4-bromo-2-(trifluoromethyl)- [ACD/Index Name]
More...

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

MFCD00064393 [DBID] [MDL number]
297704_ALDRICH [DBID]
CCRIS 4693 [DBID]
NCIOpen2_005386 [DBID]
NSC 88311 [DBID]
NSC88311 [DBID]
ZINC00056541 [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: 223.6±0.0 °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: 83.7±25.9 °C
Index of Refraction: 1.522
Molar Refractivity: 43.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.22
ACD/LogD (pH 5.5): 2.86
ACD/BCF (pH 5.5): 87.72
ACD/KOC (pH 5.5): 856.04
ACD/LogD (pH 7.4): 2.86
ACD/BCF (pH 7.4): 87.72
ACD/KOC (pH 7.4): 856.05
Polar Surface Area: 26 Å2
Polarizability: 17.1±0.5 10-24cm3
Surface Tension: 33.7±3.0 dyne/cm
Molar Volume: 141.4±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) =  2.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  240.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  49.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0256  (Modified Grain method)
    Subcooled liquid VP: 0.0428 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):  84.63
       log Kow used: 2.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  153.15 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.59E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.553E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.93  (KowWin est)
  Log Kaw used:  -3.570  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.500
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2312
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8848  (months      )
   Biowin4 (Primary Survey Model) :   2.9652  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0839
   Biowin6 (MITI Non-Linear Model):   0.0000
 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):  5.71 Pa (0.0428 mm Hg)
  Log Koa (Koawin est  ): 6.500
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.26E-007 
       Octanol/air (Koa) model:  7.76E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.9E-005 
       Mackay model           :  4.21E-005 
       Octanol/air (Koa) model:  6.21E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.2015 E-12 cm3/molecule-sec
      Half-Life =     1.725 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.697 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.05E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  528.4
      Log Koc:  2.723 

 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 = 1.555 (BCF = 35.92)
       log Kow used: 2.93 (estimated)

 Volatilization from Water:
    Henry LC:  6.59E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      139.2  hours   (5.801 days)
    Half-Life from Model Lake :       1649  hours   (68.7 days)

 Removal In Wastewater Treatment:
    Total removal:               5.48  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.01  percent
    Total to Air:                0.36  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.882           41.4         1000       
   Water     16.4            1.44e+003    1000       
   Soil      82.4            2.88e+003    1000       
   Sediment  0.349           1.3e+004     0          
     Persistence Time: 1.48e+003 hr

Click to predict properties on the Chemicalize site


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