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Search term: MF = 'C_{18}H_{24}N_{4}O_{3}S'
ChemSpider 2D Image | 2-({4-Ethyl-5-[(2-methylphenoxy)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-1-(4-morpholinyl)ethanone | C18H24N4O3S

2-({4-Ethyl-5-[(2-methylphenoxy)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-1-(4-morpholinyl)ethanone

  • Molecular FormulaC18H24N4O3S
  • Average mass376.473 Da
  • Monoisotopic mass376.156921 Da
  • ChemSpider ID979545

More details:

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

2-({4-Ethyl-5-[(2-methylphenoxy)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-1-(4-morpholinyl)ethanon [German] [ACD/IUPAC Name]
2-({4-Ethyl-5-[(2-methylphenoxy)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-1-(4-morpholinyl)ethanone [ACD/IUPAC Name]
2-({4-Éthyl-5-[(2-méthylphénoxy)méthyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-1-(4-morpholinyl)éthanone [French] [ACD/IUPAC Name]
Ethanone, 2-[[4-ethyl-5-[(2-methylphenoxy)methyl]-4H-1,2,4-triazol-3-yl]thio]-1-(4-morpholinyl)- [ACD/Index Name]
2-({4-ethyl-5-[(2-methylphenoxy)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-1-(morpholin-4-yl)ethan-1-one
2-({4-ethyl-5-[(2-methylphenoxy)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-1-(morpholin-4-yl)ethanone
2-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
2-{[4-ethyl-5-(2-methylphenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl}-1-(morpholin-4-yl)ethanone
4-[({4-ethyl-5-[(2-methylphenoxy)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetyl]morpholine
557061-72-0 [RN]

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

ASN 03986572 [DBID]
ZINC00904829 [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: 614.9±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.2±3.0 kJ/mol
    Flash Point: 325.7±34.3 °C
    Index of Refraction: 1.626
    Molar Refractivity: 102.9±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.88
    ACD/LogD (pH 5.5): 2.42
    ACD/BCF (pH 5.5): 40.47
    ACD/KOC (pH 5.5): 492.01
    ACD/LogD (pH 7.4): 2.42
    ACD/BCF (pH 7.4): 40.47
    ACD/KOC (pH 7.4): 492.03
    Polar Surface Area: 95 Å2
    Polarizability: 40.8±0.5 10-24cm3
    Surface Tension: 49.5±7.0 dyne/cm
    Molar Volume: 290.8±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) =  2.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  511.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.23E-010  (Modified Grain method)
    Subcooled liquid VP: 1.4E-008 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):  75.79
       log Kow used: 2.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1243.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.33E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.039E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.05  (KowWin est)
  Log Kaw used:  -14.866  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.916
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6177
   Biowin2 (Non-Linear Model)     :   0.4378
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1714  (months      )
   Biowin4 (Primary Survey Model) :   3.5089  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1122
   Biowin6 (MITI Non-Linear Model):   0.0229
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0795
 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):  1.87E-006 Pa (1.4E-008 mm Hg)
  Log Koa (Koawin est  ): 16.916
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.61 
       Octanol/air (Koa) model:  2.02E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.983 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  94.6809 E-12 cm3/molecule-sec
      Half-Life =     0.113 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.356 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.522E+004
      Log Koc:  4.402 

 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 = 0.879 (BCF = 7.57)
       log Kow used: 2.05 (estimated)

 Volatilization from Water:
    Henry LC:  3.33E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.411E+013  hours   (1.421E+012 days)
    Half-Life from Model Lake : 3.722E+014  hours   (1.551E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.29  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.20  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       2.14e-008       2.71         1000       
   Water     22.1            1.44e+003    1000       
   Soil      77.8            2.88e+003    1000       
   Sediment  0.0928          1.3e+004     0          
     Persistence Time: 1.94e+003 hr

    Click to predict properties on the Chemicalize site


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