ChemSpider 2D Image | N-(2-Fluorophenyl)-2-({5-[(2-methoxyphenoxy)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}sulfanyl)acetamide | C19H19FN4O3S

N-(2-Fluorophenyl)-2-({5-[(2-methoxyphenoxy)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}sulfanyl)acetamide

  • Molecular FormulaC19H19FN4O3S
  • Average mass402.443 Da
  • Monoisotopic mass402.116180 Da
  • ChemSpider ID931923

More details:






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

Acetamide, N-(2-fluorophenyl)-2-[[5-[(2-methoxyphenoxy)methyl]-4-methyl-4H-1,2,4-triazol-3-yl]thio]- [ACD/Index Name]
N-(2-Fluorophenyl)-2-({5-[(2-methoxyphenoxy)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}sulfanyl)acetamide [ACD/IUPAC Name]
N-(2-Fluorophényl)-2-({5-[(2-méthoxyphénoxy)méthyl]-4-méthyl-4H-1,2,4-triazol-3-yl}sulfanyl)acétamide [French] [ACD/IUPAC Name]
N-(2-Fluorphenyl)-2-({5-[(2-methoxyphenoxy)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}sulfanyl)acetamid [German] [ACD/IUPAC Name]
756829-75-1 [RN]
N-(2-fluorophenyl)-2-[[5-[(2-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
N-(2-Fluoro-phenyl)-2-[5-(2-methoxy-phenoxymethyl)-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide

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

BAS 08852247 [DBID]
ZINC00813777 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.619
Molar Refractivity: 106.5±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.94
ACD/LogD (pH 5.5): 2.49
ACD/BCF (pH 5.5): 46.28
ACD/KOC (pH 5.5): 541.59
ACD/LogD (pH 7.4): 2.49
ACD/BCF (pH 7.4): 46.28
ACD/KOC (pH 7.4): 541.59
Polar Surface Area: 104 Å2
Polarizability: 42.2±0.5 10-24cm3
Surface Tension: 47.1±7.0 dyne/cm
Molar Volume: 303.6±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) =  2.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  565.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.55E-012  (Modified Grain method)
    Subcooled liquid VP: 5.87E-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):  40.26
       log Kow used: 2.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.6565 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.62E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.354E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.19  (KowWin est)
  Log Kaw used:  -14.970  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.160
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2199
   Biowin2 (Non-Linear Model)     :   0.0024
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7324  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.6402  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1096
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2797
 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):  7.83E-008 Pa (5.87E-010 mm Hg)
  Log Koa (Koawin est  ): 17.160
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  38.3 
       Octanol/air (Koa) model:  3.55E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.0191 E-12 cm3/molecule-sec
      Half-Life =     0.305 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.665 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.323E+004
      Log Koc:  4.970 

 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 = 0.982 (BCF = 9.604)
       log Kow used: 2.18 (estimated)

 Volatilization from Water:
    Henry LC:  2.62E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.483E+013  hours   (1.868E+012 days)
    Half-Life from Model Lake : 4.891E+014  hours   (2.038E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.46  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.37  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       2.46e-007       7.33         1000       
   Water     18.5            4.32e+003    1000       
   Soil      81.4            8.64e+003    1000       
   Sediment  0.0971          3.89e+004    0          
     Persistence Time: 3.58e+003 hr




                    

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