ChemSpider 2D Image | 2,3,4-Trifluoro-6-nitroaniline | C6H3F3N2O2

2,3,4-Trifluoro-6-nitroaniline

  • Molecular FormulaC6H3F3N2O2
  • Average mass192.095 Da
  • Monoisotopic mass192.014664 Da
  • ChemSpider ID2056093

More details:

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

148416-38-0 [RN]
2,3,4-Trifluor-6-nitroanilin [German] [ACD/IUPAC Name]
2,3,4-Trifluoro-6-nitroaniline [ACD/IUPAC Name]
2,3,4-Trifluoro-6-nitroaniline [French] [ACD/IUPAC Name]
Benzenamine, 2,3,4-trifluoro-6-nitro- [ACD/Index Name]
[148416-38-0] [RN]
1483-55-2 [RN]
15397-15-6 [RN]
2,3,4- fluorine-6- nitro benzene aniline
2,3,4-trifluoro-6-nitrophenylamine
More...

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

MFCD00174089 [DBID]
423629_ALDRICH [DBID]
ZINC04269492 [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: 287.6±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.7±3.0 kJ/mol
Flash Point: 127.7±25.9 °C
Index of Refraction: 1.550
Molar Refractivity: 37.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.29
ACD/LogD (pH 5.5): 2.06
ACD/BCF (pH 5.5): 21.81
ACD/KOC (pH 5.5): 316.09
ACD/LogD (pH 7.4): 2.06
ACD/BCF (pH 7.4): 21.81
ACD/KOC (pH 7.4): 316.09
Polar Surface Area: 72 Å2
Polarizability: 14.7±0.5 10-24cm3
Surface Tension: 50.7±3.0 dyne/cm
Molar Volume: 116.2±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) =  2.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  261.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  76.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00488  (Modified Grain method)
    Subcooled liquid VP: 0.015 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):  277.9
       log Kow used: 2.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1700 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.61E-007  atm-m3/mole
   Group Method:   4.06E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.439E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.62  (KowWin est)
  Log Kaw used:  -4.972  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.592
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -2.3127
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2493  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3942  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1443
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2488
 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):  2 Pa (0.015 mm Hg)
  Log Koa (Koawin est  ): 7.592
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.5E-006 
       Octanol/air (Koa) model:  9.59E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.42E-005 
       Mackay model           :  0.00012 
       Octanol/air (Koa) model:  0.000767 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.1478 E-12 cm3/molecule-sec
      Half-Life =    72.354 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.71E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  238.3
      Log Koc:  2.377 

 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 = 1.317 (BCF = 20.76)
       log Kow used: 2.62 (estimated)

 Volatilization from Water:
    Henry LC:  2.61E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3111  hours   (129.6 days)
    Half-Life from Model Lake : 3.405E+004  hours   (1419 days)

 Removal In Wastewater Treatment:
    Total removal:               3.50  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.38  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.454           1.74e+003    1000       
   Water     12.3            4.32e+003    1000       
   Soil      87.2            8.64e+003    1000       
   Sediment  0.141           3.89e+004    0          
     Persistence Time: 3.86e+003 hr

Click to predict properties on the Chemicalize site


Advertisement