ChemSpider 2D Image | 5-amino-3-(trifluoromethyl)picolinonitrile | C7H4F3N3

5-amino-3-(trifluoromethyl)picolinonitrile

  • Molecular FormulaC7H4F3N3
  • Average mass187.122 Da
  • Monoisotopic mass187.035736 Da
  • ChemSpider ID10621617

More details:

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

2-Pyridinecarbonitrile, 5-amino-3-(trifluoromethyl)- [ACD/Index Name]
573762-62-6 [RN]
5-Amino-3-(trifluormethyl)-2-pyridincarbonitril [German] [ACD/IUPAC Name]
5-Amino-3-(trifluoromethyl)-2-pyridinecarbonitrile [ACD/IUPAC Name]
5-Amino-3-(trifluorométhyl)-2-pyridinecarbonitrile [French] [ACD/IUPAC Name]
5-amino-3-(trifluoromethyl)picolinonitrile
4-[4-(4,4,5,5-Tetramethyl-[1,3,2]dioxaborolan-2-yl)cyclohex-3-en-1-yl]morpholine
5-Amino-3-(trifluoromethyl) picolinonitrile
5-AMINO-3-(TRIFLUOROMETHYL)PYRIDINE-2-CARBONITRILE
5-Amino-3-(trifluromethyl) picolinonitrile
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point: 362.2±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.8±3.0 kJ/mol
    Flash Point: 172.8±27.9 °C
    Index of Refraction: 1.498
    Molar Refractivity: 37.7±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.72
    ACD/LogD (pH 5.5): 1.20
    ACD/BCF (pH 5.5): 4.81
    ACD/KOC (pH 5.5): 107.13
    ACD/LogD (pH 7.4): 1.20
    ACD/BCF (pH 7.4): 4.81
    ACD/KOC (pH 7.4): 107.13
    Polar Surface Area: 63 Å2
    Polarizability: 15.0±0.5 10-24cm3
    Surface Tension: 47.9±5.0 dyne/cm
    Molar Volume: 128.7±5.0 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) =  0.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  272.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  76.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00267  (Modified Grain method)
    Subcooled liquid VP: 0.0083 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):  4279
       log Kow used: 0.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37939 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.09E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.536E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.95  (KowWin est)
  Log Kaw used:  -8.068  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.018
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0567
   Biowin2 (Non-Linear Model)     :   0.0145
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8412  (months      )
   Biowin4 (Primary Survey Model) :   3.1110  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1045
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0085
 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):  1.11 Pa (0.0083 mm Hg)
  Log Koa (Koawin est  ): 9.018
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.71E-006 
       Octanol/air (Koa) model:  0.000256 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.79E-005 
       Mackay model           :  0.000217 
       Octanol/air (Koa) model:  0.0201 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.5458 E-12 cm3/molecule-sec
      Half-Life =    19.597 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000157 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  193.5
      Log Koc:  2.287 

 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: 0.95 (estimated)

 Volatilization from Water:
    Henry LC:  2.09E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.832E+006  hours   (1.597E+005 days)
    Half-Life from Model Lake : 4.181E+007  hours   (1.742E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.00224         470          1000       
   Water     43.8            1.44e+003    1000       
   Soil      56.1            2.88e+003    1000       
   Sediment  0.0928          1.3e+004     0          
     Persistence Time: 1.27e+003 hr

    Click to predict properties on the Chemicalize site


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