ChemSpider 2D Image | 1-(3-Fluorophenyl)-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1H-1,2,3-triazol-5-amine | C16H10F2N6O

1-(3-Fluorophenyl)-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1H-1,2,3-triazol-5-amine

  • Molecular FormulaC16H10F2N6O
  • Average mass340.287 Da
  • Monoisotopic mass340.088409 Da
  • ChemSpider ID18473902

More details:

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

1-(3-Fluorophenyl)-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1H-1,2,3-triazol-5-amine [ACD/IUPAC Name]
1-(3-Fluorophényl)-4-[3-(4-fluorophényl)-1,2,4-oxadiazol-5-yl]-1H-1,2,3-triazol-5-amine [French] [ACD/IUPAC Name]
1-(3-Fluorphenyl)-4-[3-(4-fluorphenyl)-1,2,4-oxadiazol-5-yl]-1H-1,2,3-triazol-5-amin [German] [ACD/IUPAC Name]
1H-1,2,3-Triazol-5-amine, 1-(3-fluorophenyl)-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]- [ACD/Index Name]
1-(3-fluorophenyl)-4-[3-(4-fluorophenyl)(1,2,4-oxadiazol-5-yl)]-1,2,3-triazole-5-ylamine
3-(3-fluorophenyl)-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]triazol-4-amine
899949-90-7 [RN]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 571.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.6±3.0 kJ/mol
Flash Point: 299.2±32.9 °C
Index of Refraction: 1.725
Molar Refractivity: 85.3±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.76
ACD/LogD (pH 5.5): 2.39
ACD/BCF (pH 5.5): 38.42
ACD/KOC (pH 5.5): 474.04
ACD/LogD (pH 7.4): 2.39
ACD/BCF (pH 7.4): 38.42
ACD/KOC (pH 7.4): 474.04
Polar Surface Area: 96 Å2
Polarizability: 33.8±0.5 10-24cm3
Surface Tension: 58.0±7.0 dyne/cm
Molar Volume: 214.8±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) =  1.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  503.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.14E-010  (Modified Grain method)
    Subcooled liquid VP: 2.21E-008 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):  162.9
       log Kow used: 1.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2159.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.75E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.882E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.92  (KowWin est)
  Log Kaw used:  -14.559  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.479
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.2682
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4983  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2753  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3574
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2052
 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):  2.95E-006 Pa (2.21E-008 mm Hg)
  Log Koa (Koawin est  ): 16.479
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.02 
       Octanol/air (Koa) model:  7.4E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.974 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.0879 E-12 cm3/molecule-sec
      Half-Life =     1.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.723 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.981 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.102E+005
      Log Koc:  5.323 

 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 = 0.777 (BCF = 5.991)
       log Kow used: 1.92 (estimated)

 Volatilization from Water:
    Henry LC:  6.75E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   1.6E+013  hours   (6.667E+011 days)
    Half-Life from Model Lake : 1.746E+014  hours   (7.273E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.18  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.08  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       1.89e-008       25.4         1000       
   Water     25.6            4.32e+003    1000       
   Soil      74.3            8.64e+003    1000       
   Sediment  0.0946          3.89e+004    0          
     Persistence Time: 2.8e+003 hr

Click to predict properties on the Chemicalize site


Advertisement