ChemSpider 2D Image | 2-Chloro-4-(trifluoromethyl)aniline | C7H5ClF3N


  • Molecular FormulaC7H5ClF3N
  • Average mass195.570 Da
  • Monoisotopic mass195.006256 Da
  • ChemSpider ID142282

More details:

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

254-674-8 [EINECS]
2-Chlor-4-(trifluormethyl)anilin [German] [ACD/IUPAC Name]
2-Chloro-4-(trifluoromethyl)aniline [ACD/IUPAC Name]
2-Chloro-4-(trifluorométhyl)aniline [French] [ACD/IUPAC Name]
39885-50-2 [RN]
Benzenamine, 2-chloro-4-(trifluoromethyl)- [ACD/Index Name]

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

MFCD00042563 [DBID]
e2 [DBID]
ZINC00165070 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-03766]
    • Safety:

      20/21/22 Novochemy [NC-03766]
      20/21/22-36/38 Alfa Aesar A12242
      20/21/36/37/39 Novochemy [NC-03766]
      26-36/37 Alfa Aesar A12242
      6.1 Alfa Aesar A12242
      Danger Biosynth W-106400
      DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar A12242
      GHS06; GHS09 Biosynth W-106400
      GHS07; GHS09 Novochemy [NC-03766]
      H301; H311; H315; H319; H332; H335; H400 Biosynth W-106400
      H302-H312-H332-H315-H319 Alfa Aesar A12242
      H332; H403 Novochemy [NC-03766]
      IRRITANT Matrix Scientific 001640
      Irritant JRD Fluorochemicals [JRD-0420]
      Irritant SynQuest 3639, 3830-7-43
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy [NC-03766]
      P261; P273; P280; P301+P310; P305+P351+P338; P312 Biosynth W-106400
      P261-P280-P305+P351+P338-P304+P340-P362-P501a Alfa Aesar A12242
      R52/53 Novochemy [NC-03766]
      Toxic/Harmful/Irritant/Air Sensitive/Store under Argon/Light Sensitive/Keep Cold SynQuest 3830-7-43
      Warning Alfa Aesar A12242
      Warning Novochemy [NC-03766]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 198.1±40.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.4±3.0 kJ/mol
Flash Point: 73.6±27.3 °C
Index of Refraction: 1.500
Molar Refractivity: 40.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.12
ACD/LogD (pH 5.5): 2.88
ACD/BCF (pH 5.5): 90.91
ACD/KOC (pH 5.5): 878.18
ACD/LogD (pH 7.4): 2.88
ACD/BCF (pH 7.4): 90.91
ACD/KOC (pH 7.4): 878.20
Polar Surface Area: 26 Å2
Polarizability: 16.0±0.5 10-24cm3
Surface Tension: 32.0±3.0 dyne/cm
Molar Volume: 137.2±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) =  2.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  221.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  31.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0974  (Modified Grain method)
    Subcooled liquid VP: 0.112 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):  235.4
       log Kow used: 2.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  149.46 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.23E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.065E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.68  (KowWin est)
  Log Kaw used:  -3.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.979
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2822
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9125  (months      )
   Biowin4 (Primary Survey Model) :   3.0175  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0556
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1303
 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):  14.9 Pa (0.112 mm Hg)
  Log Koa (Koawin est  ): 5.979
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.01E-007 
       Octanol/air (Koa) model:  2.34E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.26E-006 
       Mackay model           :  1.61E-005 
       Octanol/air (Koa) model:  1.87E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.3174 E-12 cm3/molecule-sec
      Half-Life =     1.693 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.317 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.17E-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 = 1.366 (BCF = 23.24)
       log Kow used: 2.68 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      67.99  hours   (2.833 days)
    Half-Life from Model Lake :        859  hours   (35.79 days)

 Removal In Wastewater Treatment:
    Total removal:               4.38  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.60  percent
    Total to Air:                0.67  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.03            40.6         1000       
   Water     18.3            1.44e+003    1000       
   Soil      80.5            2.88e+003    1000       
   Sediment  0.224           1.3e+004     0          
     Persistence Time: 1.35e+003 hr


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