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Search term: 400-98-6 (Found by approved synonym)
ChemSpider 2D Image | 4-Amino-3-nitrobenzotrifluoride | C7H5F3N2O2

4-Amino-3-nitrobenzotrifluoride

  • Molecular FormulaC7H5F3N2O2
  • Average mass206.122 Da
  • Monoisotopic mass206.030319 Da
  • ChemSpider ID61182

More details:

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

206-926-3 [EINECS]
2-Nitro-4-(trifluormethyl)anilin [German] [ACD/IUPAC Name]
2-Nitro-4-(trifluoromethyl)aniline [ACD/IUPAC Name]
2-Nitro-4-(trifluorométhyl)aniline [French] [ACD/IUPAC Name]
2-Nitro-α,α,α-trifluoro-p-toluidine
400-98-6 [RN]
4-Amino-3-nitrobenzo trifluoride
4-Amino-3-nitrobenzotrifluoride
Aniline, 2-nitro-4-trifluoromethyl-
Benzenamine, 2-nitro-4- (trifluoromethyl)-
More...

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

MFCD00007155 [DBID]
A68602_ALDRICH [DBID]
AI3-26186 [DBID]
CCRIS 4693 [DBID]
NSC13396 [DBID]
NSC9429 [DBID]
ZINC03860184 [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: 265.6±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.4±3.0 kJ/mol
Flash Point: 114.4±27.3 °C
Index of Refraction: 1.525
Molar Refractivity: 42.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.94
ACD/LogD (pH 5.5): 2.75
ACD/BCF (pH 5.5): 73.00
ACD/KOC (pH 5.5): 750.51
ACD/LogD (pH 7.4): 2.75
ACD/BCF (pH 7.4): 73.00
ACD/KOC (pH 7.4): 750.51
Polar Surface Area: 72 Å2
Polarizability: 16.7±0.5 10-24cm3
Surface Tension: 40.5±3.0 dyne/cm
Molar Volume: 137.1±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) =  2.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  277.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  80.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0019  (Modified Grain method)
    Subcooled liquid VP: 0.00646 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):  115.7
       log Kow used: 2.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  51.883 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.43E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.454E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.98  (KowWin est)
  Log Kaw used:  -4.233  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.213
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4098
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9262  (months      )
   Biowin4 (Primary Survey Model) :   3.0592  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1696
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0579
 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):  0.861 Pa (0.00646 mm Hg)
  Log Koa (Koawin est  ): 7.213
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.48E-006 
       Octanol/air (Koa) model:  4.01E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000126 
       Mackay model           :  0.000279 
       Octanol/air (Koa) model:  0.000321 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.7042 E-12 cm3/molecule-sec
      Half-Life =     3.955 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    47.464 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000202 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  376.2
      Log Koc:  2.575 

 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 = 1.596 (BCF = 39.42)
       log Kow used: 2.98 (estimated)

 Volatilization from Water:
    Henry LC:  1.43E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      589.3  hours   (24.55 days)
    Half-Life from Model Lake :       6549  hours   (272.9 days)

 Removal In Wastewater Treatment:
    Total removal:               5.60  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.40  percent
    Total to Air:                0.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.09            94.9         1000       
   Water     15.7            1.44e+003    1000       
   Soil      82.8            2.88e+003    1000       
   Sediment  0.376           1.3e+004     0          
     Persistence Time: 1.61e+003 hr

Click to predict properties on the Chemicalize site


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