ChemSpider 2D Image | CP863187 | C18H14F2N4O

CP863187

  • Molecular FormulaC18H14F2N4O
  • Average mass340.327 Da
  • Monoisotopic mass340.113556 Da
  • ChemSpider ID8125432

More details:

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

1,2,4-Triazolo[4,3-a]pyridine, 6-[4-(2,5-difluorophenyl)-5-oxazolyl]-3-(1-methylethyl)- [ACD/Index Name]
4-(2,5-Difluorophenyl)-5-(3-isopropyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxazole
6-[4-(2,5-difluorophenyl)-1,3-oxazol-5-yl]-3-(propan-2-yl)[1,2,4]triazolo[4,3-a]pyridine
6-[4-(2,5-Difluorophenyl)-1,3-oxazol-5-yl]-3-isopropyl[1,2,4]triazolo[4,3-a]pyridine [ACD/IUPAC Name]
6-[4-(2,5-Difluorophényl)-1,3-oxazol-5-yl]-3-isopropyl[1,2,4]triazolo[4,3-a]pyridine [French] [ACD/IUPAC Name]
6-[4-(2,5-Difluorophenyl)-5-oxazolyl]-3-(1-methylethyl)-1,2,4-triazolo[4,3-a]pyridine
6-[4-(2,5-Difluorophenyl)oxazol-5-yl]-3-isopropyl-[1,2,4]triazolo[4,3-a]pyridine
6-[4-(2,5-Difluorphenyl)-1,3-oxazol-5-yl]-3-isopropyl[1,2,4]triazolo[4,3-a]pyridin [German] [ACD/IUPAC Name]
668981-02-0 [RN]
CP863187
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.653
Molar Refractivity: 89.2±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.37
ACD/LogD (pH 5.5): 3.04
ACD/BCF (pH 5.5): 121.08
ACD/KOC (pH 5.5): 1077.83
ACD/LogD (pH 7.4): 3.04
ACD/BCF (pH 7.4): 121.19
ACD/KOC (pH 7.4): 1078.84
Polar Surface Area: 56 Å2
Polarizability: 35.4±0.5 10-24cm3
Surface Tension: 44.1±7.0 dyne/cm
Molar Volume: 243.7±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) =  4.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  456.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.1E-009  (Modified Grain method)
    Subcooled liquid VP: 3.46E-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):  0.9273
       log Kow used: 4.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4837 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.88E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.946E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.55  (KowWin est)
  Log Kaw used:  -11.114  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.664
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.9798
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5583  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3151  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2170
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0724
 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):  4.61E-005 Pa (3.46E-007 mm Hg)
  Log Koa (Koawin est  ): 15.664
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.065 
       Octanol/air (Koa) model:  1.13E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.701 
       Mackay model           :  0.839 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.3293 E-12 cm3/molecule-sec
      Half-Life =     1.284 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.410 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.77 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.062E+007
      Log Koc:  7.026 

 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 = 2.801 (BCF = 632.6)
       log Kow used: 4.55 (estimated)

 Volatilization from Water:
    Henry LC:  1.88E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.745E+009  hours   (2.394E+008 days)
    Half-Life from Model Lake : 6.268E+010  hours   (2.611E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              58.63  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    58.09  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       1.27e-006       30.8         1000       
   Water     3.52            4.32e+003    1000       
   Soil      90.4            8.64e+003    1000       
   Sediment  6.05            3.89e+004    0          
     Persistence Time: 8.64e+003 hr

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