ChemSpider 2D Image | MFCD03225117 | C25H25N5O3S

MFCD03225117

  • Molecular FormulaC25H25N5O3S
  • Average mass475.563 Da
  • Monoisotopic mass475.167816 Da
  • ChemSpider ID1163451

More details:

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

477329-73-0 [RN]
Acetamide, N-(4-ethoxyphenyl)-2-[[4-(4-ethoxyphenyl)-5-(3-pyridinyl)-4H-1,2,4-triazol-3-yl]thio]- [ACD/Index Name]
MFCD03225117
N-(4-Ethoxyphenyl)-2-{[4-(4-ethoxyphenyl)-5-(3-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamid [German] [ACD/IUPAC Name]
N-(4-Ethoxyphenyl)-2-{[4-(4-ethoxyphenyl)-5-(3-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide [ACD/IUPAC Name]
N-(4-Éthoxyphényl)-2-{[4-(4-éthoxyphényl)-5-(3-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acétamide [French] [ACD/IUPAC Name]
N-(4-Ethoxyphenyl)-2-((4-(4-ethoxyphenyl)-5-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl)thio)acetamide
N-(4-ETHOXYPHENYL)-2-[[4-(4-ETHOXYPHENYL)-5-(3-PYRIDINYL)-4H-1,2,4-TRIAZOL-3-YL]SULFANYL]ACETAMIDE
N-(4-ethoxyphenyl)-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
N-(4-ethoxyphenyl)-2-[4-(4-ethoxyphenyl)-5-(3-pyridyl)(1,2,4-triazol-3-ylthio)]acetamide
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    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: 1.642
    Molar Refractivity: 134.8±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 1
    ACD/LogP: 5.97
    ACD/LogD (pH 5.5): 4.14
    ACD/BCF (pH 5.5): 828.35
    ACD/KOC (pH 5.5): 4269.34
    ACD/LogD (pH 7.4): 4.14
    ACD/BCF (pH 7.4): 828.98
    ACD/KOC (pH 7.4): 4272.60
    Polar Surface Area: 116 Å2
    Polarizability: 53.4±0.5 10-24cm3
    Surface Tension: 49.9±7.0 dyne/cm
    Molar Volume: 373.2±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) =  4.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  690.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  301.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.47E-016  (Modified Grain method)
    Subcooled liquid VP: 3.03E-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):  0.304
       log Kow used: 4.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3556 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.41E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.084E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.13  (KowWin est)
  Log Kaw used:  -21.464  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.594
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8405
   Biowin2 (Non-Linear Model)     :   0.8588
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7636  (months      )
   Biowin4 (Primary Survey Model) :   3.5025  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0286
   Biowin6 (MITI Non-Linear Model):   0.0047
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0390
 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):  4.04E-011 Pa (3.03E-013 mm Hg)
  Log Koa (Koawin est  ): 25.594
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.43E+004 
       Octanol/air (Koa) model:  9.64E+012 
   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 =  45.1651 E-12 cm3/molecule-sec
      Half-Life =     0.237 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.842 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    :  4.116E+006
      Log Koc:  6.614 

 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 = 2.481 (BCF = 302.8)
       log Kow used: 4.13 (estimated)

 Volatilization from Water:
    Henry LC:  8.41E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.518E+020  hours   (6.326E+018 days)
    Half-Life from Model Lake : 1.656E+021  hours   (6.901E+019 days)

 Removal In Wastewater Treatment:
    Total removal:              36.33  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.96  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       2.6e-010        5.68         1000       
   Water     8.32            1.44e+003    1000       
   Soil      88.3            2.88e+003    1000       
   Sediment  3.42            1.3e+004     0          
     Persistence Time: 2.96e+003 hr

    Click to predict properties on the Chemicalize site


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