ChemSpider 2D Image | N-[4-(Difluoromethoxy)phenyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-yloxy)acetamide | C15H12F2N4O3

N-[4-(Difluoromethoxy)phenyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-yloxy)acetamide

  • Molecular FormulaC15H12F2N4O3
  • Average mass334.278 Da
  • Monoisotopic mass334.087738 Da
  • ChemSpider ID7642957

More details:

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

Acetamide, N-[4-(difluoromethoxy)phenyl]-2-(1,2,4-triazolo[4,3-a]pyridin-3-yloxy)- [ACD/Index Name]
N-[4-(Difluormethoxy)phenyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-yloxy)acetamid [German] [ACD/IUPAC Name]
N-[4-(Difluoromethoxy)phenyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-yloxy)acetamide [ACD/IUPAC Name]
N-[4-(Difluorométhoxy)phényl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-yloxy)acétamide [French] [ACD/IUPAC Name]

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

ZINC08224906 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.619
Molar Refractivity: 80.5±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.59
ACD/LogD (pH 5.5): 1.65
ACD/BCF (pH 5.5): 10.55
ACD/KOC (pH 5.5): 187.83
ACD/LogD (pH 7.4): 1.65
ACD/BCF (pH 7.4): 10.56
ACD/KOC (pH 7.4): 188.02
Polar Surface Area: 78 Å2
Polarizability: 31.9±0.5 10-24cm3
Surface Tension: 48.9±7.0 dyne/cm
Molar Volume: 229.5±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) =  3.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  486.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.22E-010  (Modified Grain method)
    Subcooled liquid VP: 6.01E-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):  17
       log Kow used: 3.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  106.24 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.56E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.868E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.11  (KowWin est)
  Log Kaw used:  -14.510  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.620
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0624
   Biowin2 (Non-Linear Model)     :   0.9957
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2900  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7251  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3340
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2791
 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):  8.01E-006 Pa (6.01E-008 mm Hg)
  Log Koa (Koawin est  ): 17.620
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.374 
       Octanol/air (Koa) model:  1.02E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.931 
       Mackay model           :  0.968 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.6554 E-12 cm3/molecule-sec
      Half-Life =     0.401 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.815 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.949 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8404
      Log Koc:  3.924 

 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 = 1.695 (BCF = 49.54)
       log Kow used: 3.11 (estimated)

 Volatilization from Water:
    Henry LC:  7.56E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.416E+013  hours   (5.9E+011 days)
    Half-Life from Model Lake : 1.545E+014  hours   (6.436E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               6.74  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.61  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       1.21e-008       9.63         1000       
   Water     12.5            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  0.364           8.1e+003     0          
     Persistence Time: 1.8e+003 hr

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