ChemSpider 2D Image | leflutrozole | C17H10FN5

leflutrozole

  • Molecular FormulaC17H10FN5
  • Average mass303.293 Da
  • Monoisotopic mass303.092010 Da
  • ChemSpider ID112569

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

4,4'-[Fluor(1H-1,2,4-triazol-1-yl)methylen]dibenzonitril [German] [ACD/IUPAC Name]
4,4'-[fluoro(1H-1,2,4-triazol-1-yl)methanediyl]dibenzonitrile
4,4'-[Fluoro(1H-1,2,4-triazol-1-yl)methylene]dibenzonitrile [ACD/IUPAC Name]
4,4'-[Fluoro(1H-1,2,4-triazol-1-yl)méthylène]dibenzonitrile [French] [ACD/IUPAC Name]
Benzonitrile, 4,4'-(fluoro-1H-1,2,4-triazol-1-ylmethylene)bis- [ACD/Index Name]
leflutrozol [Spanish] [INN]
leflutrozole [INN]
léflutrozole [French] [INN]
leflutrozolum [Latin] [INN]
лефлутрозол [Russian] [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Cgp-47645 [DBID]
Cgp 47645 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 565.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.0±3.0 kJ/mol
Flash Point: 295.9±32.9 °C
Index of Refraction: 1.641
Molar Refractivity: 87.5±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.87
ACD/LogD (pH 5.5): 2.81
ACD/BCF (pH 5.5): 79.92
ACD/KOC (pH 5.5): 800.80
ACD/LogD (pH 7.4): 2.81
ACD/BCF (pH 7.4): 79.93
ACD/KOC (pH 7.4): 800.86
Polar Surface Area: 78 Å2
Polarizability: 34.7±0.5 10-24cm3
Surface Tension: 51.2±7.0 dyne/cm
Molar Volume: 242.8±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) =  2.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  451.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.67E-009  (Modified Grain method)
    Subcooled liquid VP: 4.61E-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):  24.45
       log Kow used: 2.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.85421 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.95E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.415E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.83  (KowWin est)
  Log Kaw used:  -8.792  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.622
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0332
   Biowin2 (Non-Linear Model)     :   0.9981
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1520  (months      )
   Biowin4 (Primary Survey Model) :   3.1263  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1203
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4524
 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):  6.15E-005 Pa (4.61E-007 mm Hg)
  Log Koa (Koawin est  ): 11.622
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0488 
       Octanol/air (Koa) model:  0.103 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.638 
       Mackay model           :  0.796 
       Octanol/air (Koa) model:  0.892 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.6170 E-12 cm3/molecule-sec
      Half-Life =     6.615 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    79.376 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.717 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.003E+005
      Log Koc:  5.845 

 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 = 1.479 (BCF = 30.12)
       log Kow used: 2.83 (estimated)

 Volatilization from Water:
    Henry LC:  3.95E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.581E+007  hours   (1.076E+006 days)
    Half-Life from Model Lake : 2.816E+008  hours   (1.173E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               4.48  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.37  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       0.000712        159          1000       
   Water     11.7            1.44e+003    1000       
   Soil      88.1            2.88e+003    1000       
   Sediment  0.198           1.3e+004     0          
     Persistence Time: 2.6e+003 hr




                    

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