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Search term: MF = 'C_{26}H_{26}N_{4}O_{4}S'
ChemSpider 2D Image | MFCD03460645 | C26H26N4O4S

MFCD03460645

  • Molecular FormulaC26H26N4O4S
  • Average mass490.574 Da
  • Monoisotopic mass490.167480 Da
  • ChemSpider ID1443284

More details:

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

539808-36-1 [RN]
Acetamide, N-(2-ethoxyphenyl)-2-[[4-(4-methoxyphenyl)-5-(phenoxymethyl)-4H-1,2,4-triazol-3-yl]thio]- [ACD/Index Name]
MFCD03460645
N-(2-Ethoxyphenyl)-2-{[4-(4-methoxyphenyl)-5-(phenoxymethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamid [German] [ACD/IUPAC Name]
N-(2-Ethoxyphenyl)-2-{[4-(4-methoxyphenyl)-5-(phenoxymethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide [ACD/IUPAC Name]
N-(2-Éthoxyphényl)-2-{[4-(4-méthoxyphényl)-5-(phénoxyméthyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acétamide [French] [ACD/IUPAC Name]
N-(2-Ethoxyphenyl)-2-((4-(4-methoxyphenyl)-5-(phenoxymethyl)-4H-1,2,4-triazol-3-yl)thio)acetamide
N-(2-ETHOXYPHENYL)-2-([4-(4-METHOXYPHENYL)-5-(PHENOXYMETHYL)-4H-1,2,4-TRIAZOL-3-YL]SULFANYL)ACETAMIDE
N-(2-ethoxyphenyl)-2-[[4-(4-methoxyphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
N-(2-ethoxyphenyl)-2-[4-(4-methoxyphenyl)-5-(phenoxymethyl)(1,2,4-triazol-3-ylthio)]acetamide

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

ZINC02230826 [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: 1.622
    Molar Refractivity: 137.8±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 1
    ACD/LogP: 5.83
    ACD/LogD (pH 5.5): 4.98
    ACD/BCF (pH 5.5): 3582.61
    ACD/KOC (pH 5.5): 12180.72
    ACD/LogD (pH 7.4): 4.98
    ACD/BCF (pH 7.4): 3583.05
    ACD/KOC (pH 7.4): 12182.23
    Polar Surface Area: 113 Å2
    Polarizability: 54.6±0.5 10-24cm3
    Surface Tension: 48.1±7.0 dyne/cm
    Molar Volume: 391.0±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) =  4.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  682.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  298.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.34E-016  (Modified Grain method)
    Subcooled liquid VP: 4.8E-013 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):  0.1785
       log Kow used: 4.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.020997 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.01E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.569E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.29  (KowWin est)
  Log Kaw used:  -19.910  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.200
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2480
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9085  (months      )
   Biowin4 (Primary Survey Model) :   3.5816  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1158
   Biowin6 (MITI Non-Linear Model):   0.0116
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3347
 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):  6.4E-011 Pa (4.8E-013 mm Hg)
  Log Koa (Koawin est  ): 24.200
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.69E+004 
       Octanol/air (Koa) model:  3.89E+011 
   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 =  66.3799 E-12 cm3/molecule-sec
      Half-Life =     0.161 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.934 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    :  7.591E+006
      Log Koc:  6.880 

 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 = 2.603 (BCF = 401.2)
       log Kow used: 4.29 (estimated)

 Volatilization from Water:
    Henry LC:  3.01E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.308E+018  hours   (1.795E+017 days)
    Half-Life from Model Lake :   4.7E+019  hours   (1.958E+018 days)

 Removal In Wastewater Treatment:
    Total removal:              44.73  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.29  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       5.65e-009       3.87         1000       
   Water     8.08            1.44e+003    1000       
   Soil      87.1            2.88e+003    1000       
   Sediment  4.87            1.3e+004     0          
     Persistence Time: 3.01e+003 hr

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