ChemSpider 2D Image | N-[4-(Difluoromethoxy)-2-methylphenyl]-2-({5-[(5-methyl-1H-pyrazol-1-yl)methyl]-1,3,4-oxadiazol-2-yl}sulfanyl)acetamide | C17H17F2N5O3S

N-[4-(Difluoromethoxy)-2-methylphenyl]-2-({5-[(5-methyl-1H-pyrazol-1-yl)methyl]-1,3,4-oxadiazol-2-yl}sulfanyl)acetamide

  • Molecular FormulaC17H17F2N5O3S
  • Average mass409.410 Da
  • Monoisotopic mass409.102020 Da
  • ChemSpider ID12536008

More details:






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

Acetamide, N-[4-(difluoromethoxy)-2-methylphenyl]-2-[[5-[(5-methyl-1H-pyrazol-1-yl)methyl]-1,3,4-oxadiazol-2-yl]thio]- [ACD/Index Name]
N-[4-(Difluormethoxy)-2-methylphenyl]-2-({5-[(5-methyl-1H-pyrazol-1-yl)methyl]-1,3,4-oxadiazol-2-yl}sulfanyl)acetamid [German] [ACD/IUPAC Name]
N-[4-(Difluoromethoxy)-2-methylphenyl]-2-({5-[(5-methyl-1H-pyrazol-1-yl)methyl]-1,3,4-oxadiazol-2-yl}sulfanyl)acetamide [ACD/IUPAC Name]
N-[4-(Difluorométhoxy)-2-méthylphényl]-2-({5-[(5-méthyl-1H-pyrazol-1-yl)méthyl]-1,3,4-oxadiazol-2-yl}sulfanyl)acétamide [French] [ACD/IUPAC Name]
N-(4-Difluoromethoxy-2-methyl-phenyl)-2-[5-(5-methyl-pyrazol-1-ylmethyl)-[1,3,4]oxadiazol-2-ylsulfanyl]-acetamide
N-[4-(difluoromethoxy)-2-methylphenyl]-2-{5-[(5-methylpyrazolyl)methyl](1,3,4-oxadiazol-2-ylthio)}acetamide

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.637
Molar Refractivity: 100.2±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.18
ACD/LogD (pH 5.5): 2.07
ACD/BCF (pH 5.5): 21.96
ACD/KOC (pH 5.5): 317.64
ACD/LogD (pH 7.4): 2.07
ACD/BCF (pH 7.4): 21.97
ACD/KOC (pH 7.4): 317.71
Polar Surface Area: 120 Å2
Polarizability: 39.7±0.5 10-24cm3
Surface Tension: 49.0±7.0 dyne/cm
Molar Volume: 279.1±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) =  1.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  574.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.31E-012  (Modified Grain method)
    Subcooled liquid VP: 3.41E-010 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):  127.9
       log Kow used: 1.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  45.741 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.35E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.518E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.55  (KowWin est)
  Log Kaw used:  -16.017  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.567
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0040
   Biowin2 (Non-Linear Model)     :   0.9640
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0324  (months      )
   Biowin4 (Primary Survey Model) :   3.4025  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0822
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9217
 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):  4.55E-008 Pa (3.41E-010 mm Hg)
  Log Koa (Koawin est  ): 17.567
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  66 
       Octanol/air (Koa) model:  9.06E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 134.1230 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.957 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3873
      Log Koc:  3.588 

 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 = 0.491 (BCF = 3.097)
       log Kow used: 1.55 (estimated)

 Volatilization from Water:
    Henry LC:  2.35E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.041E+014  hours   (2.1E+013 days)
    Half-Life from Model Lake : 5.499E+015  hours   (2.291E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       9.14e-008       1.91         1000       
   Water     33.5            1.44e+003    1000       
   Soil      66.4            2.88e+003    1000       
   Sediment  0.0886          1.3e+004     0          
     Persistence Time: 1.52e+003 hr




                    

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