ChemSpider 2D Image | 2-[(4-Ethyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(4-morpholinyl)phenyl]acetamide | C22H25N5O2S

2-[(4-Ethyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(4-morpholinyl)phenyl]acetamide

  • Molecular FormulaC22H25N5O2S
  • Average mass423.531 Da
  • Monoisotopic mass423.172882 Da
  • ChemSpider ID2266190

More details:

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

2-[(4-Ethyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(4-morpholinyl)phenyl]acetamid [German] [ACD/IUPAC Name]
2-[(4-Ethyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(4-morpholinyl)phenyl]acetamide [ACD/IUPAC Name]
2-[(4-Éthyl-5-phényl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(4-morpholinyl)phényl]acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[(4-ethyl-5-phenyl-4H-1,2,4-triazol-3-yl)thio]-N-[4-(4-morpholinyl)phenyl]- [ACD/Index Name]
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(morpholin-4-yl)phenyl]acetamide
2-[(4-ethyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(morpholin-4-yl)phenyl]acetamide
2-[(4-ethyl-5-phenyl-4H-1,2,4-triazol-3-yl)thio]-N-[4-(4-morpholinyl)phenyl]acetamide
558458-65-4 [RN]

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

BAS 13387619 [DBID]
ZINC04414887 [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: 1.663
    Molar Refractivity: 120.7±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.50
    ACD/LogD (pH 5.5): 2.67
    ACD/BCF (pH 5.5): 49.88
    ACD/KOC (pH 5.5): 428.71
    ACD/LogD (pH 7.4): 3.11
    ACD/BCF (pH 7.4): 134.16
    ACD/KOC (pH 7.4): 1153.09
    Polar Surface Area: 98 Å2
    Polarizability: 47.8±0.5 10-24cm3
    Surface Tension: 53.1±7.0 dyne/cm
    Molar Volume: 325.6±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) =  3.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  629.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  273.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.29E-014  (Modified Grain method)
    Subcooled liquid VP: 1.24E-011 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):  3.729
       log Kow used: 3.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.788 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.84E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.422E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.24  (KowWin est)
  Log Kaw used:  -16.442  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.682
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3315
   Biowin2 (Non-Linear Model)     :   0.0153
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9675  (months      )
   Biowin4 (Primary Survey Model) :   3.1493  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2525
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2122
 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):  1.65E-009 Pa (1.24E-011 mm Hg)
  Log Koa (Koawin est  ): 19.682
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.81E+003 
       Octanol/air (Koa) model:  1.18E+007 
   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 = 161.5370 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.795 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    :  2.295E+005
      Log Koc:  5.361 

 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 = 1.796 (BCF = 62.47)
       log Kow used: 3.24 (estimated)

 Volatilization from Water:
    Henry LC:  8.84E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.363E+015  hours   (5.679E+013 days)
    Half-Life from Model Lake : 1.487E+016  hours   (6.196E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               8.33  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.19  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       6.02e-007       1.59         1000       
   Water     9.8             1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.439           1.3e+004     0          
     Persistence Time: 2.77e+003 hr

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