Found 3154 results

Search term: MF = 'C_{25}H_{24}N_{4}O_{2}S'
ChemSpider 2D Image | N-(2-Ethylphenyl)-2-{[5-(4-methoxyphenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide | C25H24N4O2S

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

  • Molecular FormulaC25H24N4O2S
  • Average mass444.549 Da
  • Monoisotopic mass444.161987 Da
  • ChemSpider ID877874

More details:

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

332384-86-8 [RN]
Acetamide, N-(2-ethylphenyl)-2-[[5-(4-methoxyphenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]thio]- [ACD/Index Name]
N-(2-Ethylphenyl)-2-{[5-(4-methoxyphenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetamid [German] [ACD/IUPAC Name]
N-(2-Ethylphenyl)-2-{[5-(4-methoxyphenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide [ACD/IUPAC Name]
N-(2-Éthylphényl)-2-{[5-(4-méthoxyphényl)-4-phényl-4H-1,2,4-triazol-3-yl]sulfanyl}acétamide [French] [ACD/IUPAC Name]
AC1LKEM2
AC1Q2T1L
AGN-PC-0JZFEP
MFCD02049392
MolPort-001-851-952
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/40749357 [DBID]
BAS 01541749 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.639
    Molar Refractivity: 130.4±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 7.22
    ACD/LogD (pH 5.5): 5.34
    ACD/BCF (pH 5.5): 6751.56
    ACD/KOC (pH 5.5): 19172.20
    ACD/LogD (pH 7.4): 5.34
    ACD/BCF (pH 7.4): 6751.92
    ACD/KOC (pH 7.4): 19173.21
    Polar Surface Area: 94 Å2
    Polarizability: 51.7±0.5 10-24cm3
    Surface Tension: 48.0±7.0 dyne/cm
    Molar Volume: 362.1±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) =  4.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  661.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  287.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.19E-015  (Modified Grain method)
    Subcooled liquid VP: 1.81E-012 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):  0.1468
       log Kow used: 4.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.02633 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.03E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.726E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.73  (KowWin est)
  Log Kaw used:  -17.433  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.163
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0607
   Biowin2 (Non-Linear Model)     :   0.9822
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0516  (months      )
   Biowin4 (Primary Survey Model) :   3.4253  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1872
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8311
 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):  2.41E-010 Pa (1.81E-012 mm Hg)
  Log Koa (Koawin est  ): 22.163
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.24E+004 
       Octanol/air (Koa) model:  3.57E+009 
   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 =  41.3718 E-12 cm3/molecule-sec
      Half-Life =     0.259 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.102 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    :  5.43E+006
      Log Koc:  6.735 

 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 = 2.943 (BCF = 878)
       log Kow used: 4.73 (estimated)

 Volatilization from Water:
    Henry LC:  9.03E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.367E+016  hours   (5.696E+014 days)
    Half-Life from Model Lake : 1.491E+017  hours   (6.214E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              67.35  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    66.74  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       3.93e-007       6.2          1000       
   Water     7.08            1.44e+003    1000       
   Soil      81.1            2.88e+003    1000       
   Sediment  11.9            1.3e+004     0          
     Persistence Time: 3.24e+003 hr

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