ChemSpider 2D Image | 2-Fluoro-5-(trifluoromethoxy)aniline | C7H5F4NO

2-Fluoro-5-(trifluoromethoxy)aniline

  • Molecular FormulaC7H5F4NO
  • Average mass195.114 Da
  • Monoisotopic mass195.030731 Da
  • ChemSpider ID14549513

More details:

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

116369-23-4 [RN]
14267401 [Beilstein]
2-Fluor-5-(trifluormethoxy)anilin [German] [ACD/IUPAC Name]
2-Fluoro-5-(trifluoromethoxy)aniline [ACD/IUPAC Name]
2-Fluoro-5-(trifluorométhoxy)aniline [French] [ACD/IUPAC Name]
2-Fluoro-5-(trifluoromethoxy)benzenamine
3-Amino-α,α,α,4-tetrafluoroanisole
Benzenamine, 2-fluoro-5-(trifluoromethoxy)- [ACD/Index Name]
MFCD09832254 [MDL number]
ZR BF EOXFFF [WLN]
More...
  • Miscellaneous

    • Safety:

      20/21/22-36/38 Alfa Aesar H32103
      6.1 Alfa Aesar H32103
      9-26-36/37-60 Alfa Aesar H32103
      Danger Alfa Aesar H32103
      DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar H32103
      H311-H302-H332-H315-H319 Alfa Aesar H32103
      P280h-P305+P351+P338-P309-P310-P302+P352 Alfa Aesar H32103

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

Density: 1.4±0.1 g/cm3
Boiling Point: 190.5±35.0 °C at 760 mmHg
Vapour Pressure: 0.5±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.7±3.0 kJ/mol
Flash Point: 69.0±25.9 °C
Index of Refraction: 1.464
Molar Refractivity: 37.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.28
ACD/LogD (pH 5.5): 2.29
ACD/BCF (pH 5.5): 32.63
ACD/KOC (pH 5.5): 421.71
ACD/LogD (pH 7.4): 2.29
ACD/BCF (pH 7.4): 32.64
ACD/KOC (pH 7.4): 421.83
Polar Surface Area: 35 Å2
Polarizability: 14.9±0.5 10-24cm3
Surface Tension: 30.6±3.0 dyne/cm
Molar Volume: 136.3±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) =  2.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  206.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  23.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.265  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  480.8
       log Kow used: 2.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1004.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.415E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.32  (KowWin est)
  Log Kaw used:  -4.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.691
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7776
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6550  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2740  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2634
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4500
 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):  32.4 Pa (0.243 mm Hg)
  Log Koa (Koawin est  ): 6.691
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.26E-008 
       Octanol/air (Koa) model:  1.21E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.34E-006 
       Mackay model           :  7.41E-006 
       Octanol/air (Koa) model:  9.64E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.0000 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.642 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.38E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  214.5
      Log Koc:  2.331 

 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 = 1.089 (BCF = 12.27)
       log Kow used: 2.32 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      787.8  hours   (32.83 days)
    Half-Life from Model Lake :       8711  hours   (363 days)

 Removal In Wastewater Treatment:
    Total removal:               2.73  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.58  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.033           1.28         1000       
   Water     21.1            4.32e+003    1000       
   Soil      78.7            8.64e+003    1000       
   Sediment  0.137           3.89e+004    0          
     Persistence Time: 2.04e+003 hr

Click to predict properties on the Chemicalize site


Advertisement