ChemSpider 2D Image | 4-fluoro-N-[(4-phenyl-1H-1,2,3-triazol-5-yl)methyl]aniline | C15H13FN4

4-fluoro-N-[(4-phenyl-1H-1,2,3-triazol-5-yl)methyl]aniline

  • Molecular FormulaC15H13FN4
  • Average mass268.289 Da
  • Monoisotopic mass268.112427 Da
  • ChemSpider ID4334553

More details:

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

1H-1,2,3-triazole-5-methanamine, N-(4-fluorophenyl)-4-phenyl-
2H-1,2,3-Triazole-4-methanamine, N-(4-fluorophenyl)-5-phenyl- [ACD/Index Name]
4-Fluor-N-[(5-phenyl-2H-1,2,3-triazol-4-yl)methyl]anilin [German] [ACD/IUPAC Name]
4-fluoro-N-[(4-phenyl-1H-1,2,3-triazol-5-yl)methyl]aniline
4-Fluoro-N-[(5-phenyl-2H-1,2,3-triazol-4-yl)methyl]aniline [ACD/IUPAC Name]
4-Fluoro-N-[(5-phényl-2H-1,2,3-triazol-4-yl)méthyl]aniline [French] [ACD/IUPAC Name]
(4-fluorophenyl)[(4-phenyl(1H-1,2,3-triazol-5-yl))methyl]amine
(4-fluorophenyl)[(4-phenyl-1H-1,2,3-triazol-5-yl)methyl]amine
360570-97-4 [RN]
4-fluoro-N-[(5-phenyl-2H-triazol-4-yl)methyl]aniline
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CBDivE_005389 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 500.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.9±3.0 kJ/mol
    Flash Point: 256.5±30.1 °C
    Index of Refraction: 1.663
    Molar Refractivity: 75.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.83
    ACD/LogD (pH 5.5): 3.04
    ACD/BCF (pH 5.5): 120.55
    ACD/KOC (pH 5.5): 1073.54
    ACD/LogD (pH 7.4): 2.99
    ACD/BCF (pH 7.4): 108.00
    ACD/KOC (pH 7.4): 961.79
    Polar Surface Area: 54 Å2
    Polarizability: 30.0±0.5 10-24cm3
    Surface Tension: 59.7±3.0 dyne/cm
    Molar Volume: 203.9±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) =  2.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  445.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.3E-008  (Modified Grain method)
    Subcooled liquid VP: 6.44E-007 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):  51.89
       log Kow used: 2.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  260.32 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.43E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.844E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.99  (KowWin est)
  Log Kaw used:  -9.463  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.453
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2958
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0864  (months      )
   Biowin4 (Primary Survey Model) :   3.3706  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2081
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0898
 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):  8.59E-005 Pa (6.44E-007 mm Hg)
  Log Koa (Koawin est  ): 12.453
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0349 
       Octanol/air (Koa) model:  0.697 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.558 
       Mackay model           :  0.736 
       Octanol/air (Koa) model:  0.982 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.5721 E-12 cm3/molecule-sec
      Half-Life =     0.403 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.830 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.647 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.854E+004
      Log Koc:  4.947 

 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 = 1.605 (BCF = 40.26)
       log Kow used: 2.99 (estimated)

 Volatilization from Water:
    Henry LC:  8.43E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.138E+008  hours   (4.74E+006 days)
    Half-Life from Model Lake : 1.241E+009  hours   (5.171E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               5.61  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.48  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       0.000117        9.66         1000       
   Water     10.8            1.44e+003    1000       
   Soil      89              2.88e+003    1000       
   Sediment  0.263           1.3e+004     0          
     Persistence Time: 2.68e+003 hr

    Click to predict properties on the Chemicalize site


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