ChemSpider 2D Image | FPTQ | C17H12FN5

FPTQ

  • Molecular FormulaC17H12FN5
  • Average mass305.309 Da
  • Monoisotopic mass305.107666 Da
  • ChemSpider ID9476162

More details:

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

6-[1-(2-Fluor-3-pyridinyl)-5-methyl-1H-1,2,3-triazol-4-yl]chinolin [German] [ACD/IUPAC Name]
6-[1-(2-Fluoro-3-pyridinyl)-5-méthyl-1H-1,2,3-triazol-4-yl]quinoléine [French] [ACD/IUPAC Name]
6-[1-(2-Fluoro-3-pyridinyl)-5-methyl-1H-1,2,3-triazol-4-yl]quinoline [ACD/IUPAC Name]
FPTQ
Quinoline, 6-[1-(2-fluoro-3-pyridinyl)-5-methyl-1H-1,2,3-triazol-4-yl]- [ACD/Index Name]
6-[1-(2-fluoropyridin-3-yl)-5-methyltriazol-4-yl]quinoline
864863-72-9 [RN]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 523.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.8±3.0 kJ/mol
Flash Point: 270.6±32.9 °C
Index of Refraction: 1.700
Molar Refractivity: 86.6±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.55
ACD/LogD (pH 5.5): 2.12
ACD/BCF (pH 5.5): 23.88
ACD/KOC (pH 5.5): 335.22
ACD/LogD (pH 7.4): 2.13
ACD/BCF (pH 7.4): 24.40
ACD/KOC (pH 7.4): 342.50
Polar Surface Area: 56 Å2
Polarizability: 34.3±0.5 10-24cm3
Surface Tension: 50.7±7.0 dyne/cm
Molar Volume: 223.9±7.0 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) =  2.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  468.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.62E-009  (Modified Grain method)
    Subcooled liquid VP: 1.73E-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):  62.3
       log Kow used: 2.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  51.768 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.03E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.689E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.65  (KowWin est)
  Log Kaw used:  -14.433  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.083
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3077
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8285  (months      )
   Biowin4 (Primary Survey Model) :   3.3334  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0969
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2465
 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):  2.31E-005 Pa (1.73E-007 mm Hg)
  Log Koa (Koawin est  ): 17.083
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.13 
       Octanol/air (Koa) model:  2.97E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.824 
       Mackay model           :  0.912 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.7191 E-12 cm3/molecule-sec
      Half-Life =     0.516 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.195 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.868 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.912E+005
      Log Koc:  5.898 

 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 = 1.341 (BCF = 21.92)
       log Kow used: 2.65 (estimated)

 Volatilization from Water:
    Henry LC:  9.03E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.133E+013  hours   (4.721E+011 days)
    Half-Life from Model Lake : 1.236E+014  hours   (5.15E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               3.60  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.50  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       3.83e-009       12.4         1000       
   Water     13.1            1.44e+003    1000       
   Soil      86.8            2.88e+003    1000       
   Sediment  0.151           1.3e+004     0          
     Persistence Time: 2.48e+003 hr

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