ChemSpider 2D Image | 2,4-Difluoro-5-(trifluoromethyl)aniline | C7H4F5N

2,4-Difluoro-5-(trifluoromethyl)aniline

  • Molecular FormulaC7H4F5N
  • Average mass197.105 Da
  • Monoisotopic mass197.026382 Da
  • ChemSpider ID2019281

More details:

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

2,4-Difluor-5-(trifluormethyl)anilin [German] [ACD/IUPAC Name]
2,4-Difluoro-5-(trifluoromethyl)aniline [ACD/IUPAC Name]
2,4-Difluoro-5-(trifluorométhyl)aniline [French] [ACD/IUPAC Name]
Benzenamine, 2,4-difluoro-5-(trifluoromethyl)- [ACD/Index Name]
[261944-56-3] [RN]
1-Ethyl-4-iodo-1H-pyrazole [ACD/IUPAC Name]
1-ethyl-4-iodopyrazole
2,4 - difluoro -5-- Aminobenzotrifluoride
2,4-difluoro-5-(trifluoromethyl)phenylamine
2,4-Difluoro-5-Trifluoromethylaniline
More...

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

CCRIS 4693 [DBID]
ZINC02382323 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 180.6±40.0 °C at 760 mmHg
    Vapour Pressure: 0.9±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 41.7±3.0 kJ/mol
    Flash Point: 72.8±18.0 °C
    Index of Refraction: 1.443
    Molar Refractivity: 35.5±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.11
    ACD/LogD (pH 5.5): 2.47
    ACD/BCF (pH 5.5): 44.06
    ACD/KOC (pH 5.5): 522.89
    ACD/LogD (pH 7.4): 2.47
    ACD/BCF (pH 7.4): 44.08
    ACD/KOC (pH 7.4): 523.06
    Polar Surface Area: 26 Å2
    Polarizability: 14.1±0.5 10-24cm3
    Surface Tension: 27.0±3.0 dyne/cm
    Molar Volume: 133.6±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) =  2.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  180.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  19.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.94  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  373.4
       log Kow used: 2.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  558.91 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.25E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.529E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.44  (KowWin est)
  Log Kaw used:  -3.036  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.476
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.7204
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3018  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2075  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0714
   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):  114 Pa (0.855 mm Hg)
  Log Koa (Koawin est  ): 5.476
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.63E-008 
       Octanol/air (Koa) model:  7.35E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.51E-007 
       Mackay model           :  2.11E-006 
       Octanol/air (Koa) model:  5.88E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.8559 E-12 cm3/molecule-sec
      Half-Life =     5.763 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    69.158 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.53E-006 (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 = 1.179 (BCF = 15.09)
       log Kow used: 2.44 (estimated)

 Volatilization from Water:
    Henry LC:  2.25E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      37.97  hours   (1.582 days)
    Half-Life from Model Lake :      531.9  hours   (22.16 days)

 Removal In Wastewater Treatment:
    Total removal:               4.13  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.81  percent
    Total to Air:                1.21  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.56            138          1000       
   Water     17.6            4.32e+003    1000       
   Soil      80.7            8.64e+003    1000       
   Sediment  0.142           3.89e+004    0          
     Persistence Time: 1.99e+003 hr

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