ChemSpider 2D Image | N-{2-[2-(Difluoromethoxy)phenyl]ethyl}-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide | C17H16F2N4O2S

N-{2-[2-(Difluoromethoxy)phenyl]ethyl}-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide

  • Molecular FormulaC17H16F2N4O2S
  • Average mass378.396 Da
  • Monoisotopic mass378.096191 Da
  • ChemSpider ID11142429

More details:

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

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

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: 1.632
Molar Refractivity: 96.2±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.11
ACD/LogD (pH 5.5): 2.37
ACD/BCF (pH 5.5): 37.03
ACD/KOC (pH 5.5): 461.66
ACD/LogD (pH 7.4): 2.37
ACD/BCF (pH 7.4): 37.03
ACD/KOC (pH 7.4): 461.74
Polar Surface Area: 94 Å2
Polarizability: 38.1±0.5 10-24cm3
Surface Tension: 49.3±7.0 dyne/cm
Molar Volume: 269.7±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) =  3.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  530.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.05E-011  (Modified Grain method)
    Subcooled liquid VP: 4.49E-009 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):  7.824
       log Kow used: 3.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.578 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.24E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.941E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.19  (KowWin est)
  Log Kaw used:  -16.038  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.228
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9641
   Biowin2 (Non-Linear Model)     :   0.9590
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1758  (months      )
   Biowin4 (Primary Survey Model) :   3.5158  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0012
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5529
 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):  5.99E-007 Pa (4.49E-009 mm Hg)
  Log Koa (Koawin est  ): 19.228
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.01 
       Octanol/air (Koa) model:  4.15E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.0732 E-12 cm3/molecule-sec
      Half-Life =     0.243 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.912 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.768E+005
      Log Koc:  5.761 

 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 = 1.758 (BCF = 57.24)
       log Kow used: 3.19 (estimated)

 Volatilization from Water:
    Henry LC:  2.24E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.084E+014  hours   (2.119E+013 days)
    Half-Life from Model Lake : 5.547E+015  hours   (2.311E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               7.67  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.53  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       3.3e-009        5.82         1000       
   Water     9.96            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  0.395           1.3e+004     0          
     Persistence Time: 2.75e+003 hr

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