ChemSpider 2D Image | 3-amino-4-trifluoromethylpyridine | C6H5F3N2

3-amino-4-trifluoromethylpyridine

  • Molecular FormulaC6H5F3N2
  • Average mass162.113 Da
  • Monoisotopic mass162.040482 Da
  • ChemSpider ID2017638

More details:

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

175204-80-5 [RN]
3-amino-4-trifluoromethylpyridine
3-Pyridinamine, 4-(trifluoromethyl)- [ACD/Index Name]
4-(Trifluormethyl)-3-pyridinamin [German] [ACD/IUPAC Name]
4-(Trifluoromethyl)-3-pyridinamine [ACD/IUPAC Name]
4-(Trifluorométhyl)-3-pyridinamine [French] [ACD/IUPAC Name]
4-(Trifluoromethyl)pyridin-3-amine
[175204-80-5] [RN]
175204-42-9 [RN]
239066-69-4 [RN]
More...

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

MFCD00173960 [DBID]
CCRIS 4693 [DBID]
ZINC00077224 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 252.8±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 49.0±3.0 kJ/mol
    Flash Point: 106.7±25.9 °C
    Index of Refraction: 1.479
    Molar Refractivity: 33.6±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.46
    ACD/LogD (pH 5.5): 1.40
    ACD/BCF (pH 5.5): 6.80
    ACD/KOC (pH 5.5): 136.48
    ACD/LogD (pH 7.4): 1.41
    ACD/BCF (pH 7.4): 6.93
    ACD/KOC (pH 7.4): 139.20
    Polar Surface Area: 39 Å2
    Polarizability: 13.3±0.5 10-24cm3
    Surface Tension: 33.3±3.0 dyne/cm
    Molar Volume: 118.4±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) =  0.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  199.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  29.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.311  (Modified Grain method)
    Subcooled liquid VP: 0.339 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):  1.257e+004
       log Kow used: 0.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1126e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.17E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.278E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.85  (KowWin est)
  Log Kaw used:  -6.052  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.902
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2384
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9788  (months      )
   Biowin4 (Primary Survey Model) :   3.2123  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1155
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9130
 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):  45.2 Pa (0.339 mm Hg)
  Log Koa (Koawin est  ): 6.902
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.64E-008 
       Octanol/air (Koa) model:  1.96E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.4E-006 
       Mackay model           :  5.31E-006 
       Octanol/air (Koa) model:  0.000157 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.1058 E-12 cm3/molecule-sec
      Half-Life =     2.605 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    31.261 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.85E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  326.2
      Log Koc:  2.514 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.85 (estimated)

 Volatilization from Water:
    Henry LC:  2.17E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.435E+004  hours   (1431 days)
    Half-Life from Model Lake : 3.749E+005  hours   (1.562E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.224           62.5         1000       
   Water     45.6            1.44e+003    1000       
   Soil      54              2.88e+003    1000       
   Sediment  0.095           1.3e+004     0          
     Persistence Time: 1.17e+003 hr

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