ChemSpider 2D Image | 2-({5-[(2-Methoxyphenoxy)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}sulfanyl)-N-(2-methoxyphenyl)acetamide | C20H22N4O4S

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

  • Molecular FormulaC20H22N4O4S
  • Average mass414.478 Da
  • Monoisotopic mass414.136169 Da
  • ChemSpider ID978616

More details:

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

2-({5-[(2-Methoxyphenoxy)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}sulfanyl)-N-(2-methoxyphenyl)acetamid [German] [ACD/IUPAC Name]
2-({5-[(2-Methoxyphenoxy)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}sulfanyl)-N-(2-methoxyphenyl)acetamide [ACD/IUPAC Name]
2-({5-[(2-Méthoxyphénoxy)méthyl]-4-méthyl-4H-1,2,4-triazol-3-yl}sulfanyl)-N-(2-méthoxyphényl)acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[[5-[(2-methoxyphenoxy)methyl]-4-methyl-4H-1,2,4-triazol-3-yl]thio]-N-(2-methoxyphenyl)- [ACD/Index Name]
2-({5-[(2-methoxyphenoxy)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}thio)-N-(2-methoxyphenyl)acetamide
2-[[5-[(2-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
2-[5-(2-Methoxy-phenoxymethyl)-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl]-N-(2-methoxy-phenyl)-acetamide
485773-77-1 [RN]

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

BAS 03200419 [DBID]
ZINC00903370 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.615
    Molar Refractivity: 112.5±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 3.02
    ACD/LogD (pH 5.5): 2.47
    ACD/BCF (pH 5.5): 44.32
    ACD/KOC (pH 5.5): 525.11
    ACD/LogD (pH 7.4): 2.47
    ACD/BCF (pH 7.4): 44.33
    ACD/KOC (pH 7.4): 525.17
    Polar Surface Area: 113 Å2
    Polarizability: 44.6±0.5 10-24cm3
    Surface Tension: 47.3±7.0 dyne/cm
    Molar Volume: 322.4±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) =  2.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  591.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.74E-013  (Modified Grain method)
    Subcooled liquid VP: 1.22E-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):  42.87
       log Kow used: 2.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.8304 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.33E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.758E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.07  (KowWin est)
  Log Kaw used:  -16.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.335
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1561
   Biowin2 (Non-Linear Model)     :   0.9986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0546  (months      )
   Biowin4 (Primary Survey Model) :   3.6865  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2521
   Biowin6 (MITI Non-Linear Model):   0.0369
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1812
 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):  1.63E-008 Pa (1.22E-010 mm Hg)
  Log Koa (Koawin est  ): 18.335
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  184 
       Octanol/air (Koa) model:  5.31E+005 
   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 =  42.9068 E-12 cm3/molecule-sec
      Half-Life =     0.249 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.991 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    :  1.801E+005
      Log Koc:  5.256 

 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 = 0.890 (BCF = 7.77)
       log Kow used: 2.07 (estimated)

 Volatilization from Water:
    Henry LC:  1.33E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.962E+014  hours   (3.734E+013 days)
    Half-Life from Model Lake : 9.777E+015  hours   (4.074E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.31  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.22  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       1.17e-007       5.98         1000       
   Water     21.7            1.44e+003    1000       
   Soil      78.2            2.88e+003    1000       
   Sediment  0.0934          1.3e+004     0          
     Persistence Time: 1.96e+003 hr

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