ChemSpider 2D Image | 2,4,5-Trifluoro-N-methylaniline | C7H6F3N

2,4,5-Trifluoro-N-methylaniline

  • Molecular FormulaC7H6F3N
  • Average mass161.124 Da
  • Monoisotopic mass161.045227 Da
  • ChemSpider ID15661307

More details:

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

2,4,5-Trifluor-N-methylanilin [German] [ACD/IUPAC Name]
2,4,5-Trifluoro-N-methylaniline [ACD/IUPAC Name]
2,4,5-Trifluoro-N-méthylaniline [French] [ACD/IUPAC Name]
2,4,5-Trifluoro-N-methylbenzenamine
256412-92-7 [RN]
Benzenamine, 2,4,5-trifluoro-N-methyl- [ACD/Index Name]
Benzenamine, 2,4,5-trifluoro-N-methyl- (9CI)
BENZENAMINE,2,4,5-TRIFLUORO-N-METHYL-
MFCD10000405 [MDL number]
N-methyl-N-(2,4,5-trifluorophenyl)amine

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

Density: 1.3±0.1 g/cm3
Boiling Point: 172.7±40.0 °C at 760 mmHg
Vapour Pressure: 1.3±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.9±3.0 kJ/mol
Flash Point: 58.2±27.3 °C
Index of Refraction: 1.502
Molar Refractivity: 35.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.51
ACD/LogD (pH 5.5): 2.36
ACD/BCF (pH 5.5): 36.49
ACD/KOC (pH 5.5): 456.57
ACD/LogD (pH 7.4): 2.36
ACD/BCF (pH 7.4): 36.60
ACD/KOC (pH 7.4): 457.88
Polar Surface Area: 12 Å2
Polarizability: 14.2±0.5 10-24cm3
Surface Tension: 31.3±3.0 dyne/cm
Molar Volume: 121.5±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) =  2.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  152.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -5.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.61  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  852
       log Kow used: 2.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10163 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.64E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.983E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.22  (KowWin est)
  Log Kaw used:  -3.566  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.786
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.9929
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4873  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.5473  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1441
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2878
 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):  440 Pa (3.3 mm Hg)
  Log Koa (Koawin est  ): 5.786
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.82E-009 
       Octanol/air (Koa) model:  1.5E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.46E-007 
       Mackay model           :  5.45E-007 
       Octanol/air (Koa) model:  1.2E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.3526 E-12 cm3/molecule-sec
      Half-Life =     1.455 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.457 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.96E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  287.8
      Log Koc:  2.459 

 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 = 1.013 (BCF = 10.3)
       log Kow used: 2.22 (estimated)

 Volatilization from Water:
    Henry LC:  6.64E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      113.2  hours   (4.718 days)
    Half-Life from Model Lake :       1342  hours   (55.9 days)

 Removal In Wastewater Treatment:
    Total removal:               2.87  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.40  percent
    Total to Air:                0.37  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.751           34.9         1000       
   Water     23.4            4.32e+003    1000       
   Soil      75.7            8.64e+003    1000       
   Sediment  0.129           3.89e+004    0          
     Persistence Time: 1.8e+003 hr

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