ChemSpider 2D Image | 3,4,5-Trifluoroaniline | C6H4F3N

3,4,5-Trifluoroaniline

  • Molecular FormulaC6H4F3N
  • Average mass147.098 Da
  • Monoisotopic mass147.029587 Da
  • ChemSpider ID2007105

More details:

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

163733-96-8 [RN]
3,4,5-Trifluoranilin [German] [ACD/IUPAC Name]
3,4,5-Trifluoroaniline [ACD/IUPAC Name]
3,4,5-Trifluoroaniline [French] [ACD/IUPAC Name]
3,4,5-Trifluorobenzenamine
4977254 [Beilstein]
605-341-4 [EINECS]
Benzenamine, 3,4,5-trifluoro- [ACD/Index Name]
ZR CF DF EF [WLN]
2724991 [PubChem CID]
More...

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

MFCD00083522 [DBID]
559490_ALDRICH [DBID]
CCRIS 4693 [DBID]
ZINC00404224 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous

    • Safety:

      20/21/22-33-36/38 Alfa Aesar L20301
      26-36/37 Alfa Aesar L20301
      6.1 Alfa Aesar L20301
      H302+H312+H332 W&J PharmaChem, Inc. [203351]
      H373-H302-H312-H332-H315-H319 Alfa Aesar L20301
      HARMFUL / IRRITANT Alfa Aesar L20301
      P260-P261-P280-P305+P351+P338-P304+P340-P501a Alfa Aesar L20301
      P302+P352+P304+P312+P503+P351+P338+P403+P235+P280+P260 W&J PharmaChem, Inc. [203351]
      Warning Alfa Aesar L20301

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

Density: 1.4±0.1 g/cm3
Boiling Point: 200.4±35.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.7±3.0 kJ/mol
Flash Point: 82.4±18.7 °C
Index of Refraction: 1.496
Molar Refractivity: 30.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.91
ACD/LogD (pH 5.5): 1.81
ACD/BCF (pH 5.5): 14.00
ACD/KOC (pH 5.5): 230.02
ACD/LogD (pH 7.4): 1.81
ACD/BCF (pH 7.4): 14.01
ACD/KOC (pH 7.4): 230.32
Polar Surface Area: 26 Å2
Polarizability: 12.1±0.5 10-24cm3
Surface Tension: 35.4±3.0 dyne/cm
Molar Volume: 104.3±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) =  1.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  169.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  9.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.6  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2887
       log Kow used: 1.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19442 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.03E-006  atm-m3/mole
   Group Method:   4.88E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.073E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.68  (KowWin est)
  Log Kaw used:  -3.907  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.587
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.9862
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5183  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.5675  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1854
   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):  193 Pa (1.45 mm Hg)
  Log Koa (Koawin est  ): 5.587
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.55E-008 
       Octanol/air (Koa) model:  9.48E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.6E-007 
       Mackay model           :  1.24E-006 
       Octanol/air (Koa) model:  7.59E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.0112 E-12 cm3/molecule-sec
      Half-Life =     0.188 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.251 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.01E-007 (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 = 0.591 (BCF = 3.903)
       log Kow used: 1.68 (estimated)

 Volatilization from Water:
    Henry LC:  4.88E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      15.79  hours
    Half-Life from Model Lake :      273.9  hours   (11.41 days)

 Removal In Wastewater Treatment:
    Total removal:               4.55  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  percent
    Total to Air:                2.55  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.481           4.5          1000       
   Water     39.8            4.32e+003    1000       
   Soil      59.6            8.64e+003    1000       
   Sediment  0.118           3.89e+004    0          
     Persistence Time: 771 hr

Click to predict properties on the Chemicalize site


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