ChemSpider 2D Image | 2-{[4-Allyl-5-(4-morpholinylmethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(2,3-dihydro-1H-indol-1-yl)ethanone | C20H25N5O2S

2-{[4-Allyl-5-(4-morpholinylmethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(2,3-dihydro-1H-indol-1-yl)ethanone

  • Molecular FormulaC20H25N5O2S
  • Average mass399.510 Da
  • Monoisotopic mass399.172882 Da
  • ChemSpider ID17529604

More details:

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

2-{[4-Allyl-5-(4-morpholinylmethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(2,3-dihydro-1H-indol-1-yl)ethanon [German] [ACD/IUPAC Name]
2-{[4-Allyl-5-(4-morpholinylmethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(2,3-dihydro-1H-indol-1-yl)ethanone [ACD/IUPAC Name]
2-{[4-Allyl-5-(4-morpholinylméthyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(2,3-dihydro-1H-indol-1-yl)éthanone [French] [ACD/IUPAC Name]
2-{[4-Allyl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(2,3-dihydro-1H-indol-1-yl)ethanone
Ethanone, 1-(2,3-dihydro-1H-indol-1-yl)-2-[[5-(4-morpholinylmethyl)-4-(2-propen-1-yl)-4H-1,2,4-triazol-3-yl]thio]- [ACD/Index Name]
1-({[4-allyl-5-(4-morpholinylmethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)indoline
1-({[4-allyl-5-(4-morpholinylmethyl)-4H-1,2,4-triazol-3-yl]thio}acetyl)indoline
1-(2,3-dihydro-1H-indol-1-yl)-2-({5-[(morpholin-4-yl)methyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl}sulfanyl)ethan-1-one
1-(2,3-dihydro-1H-indol-1-yl)-2-{[5-(morpholin-4-ylmethyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}ethanone
1-(2,3-dihydroindol-1-yl)-2-[[5-(morpholin-4-ylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
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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: 650.4±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.9±3.0 kJ/mol
    Flash Point: 347.1±34.3 °C
    Index of Refraction: 1.674
    Molar Refractivity: 112.4±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.16
    ACD/LogD (pH 5.5): 2.33
    ACD/BCF (pH 5.5): 33.48
    ACD/KOC (pH 5.5): 409.15
    ACD/LogD (pH 7.4): 2.41
    ACD/BCF (pH 7.4): 39.65
    ACD/KOC (pH 7.4): 484.57
    Polar Surface Area: 89 Å2
    Polarizability: 44.5±0.5 10-24cm3
    Surface Tension: 55.1±7.0 dyne/cm
    Molar Volume: 299.6±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) =  1.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  540.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.51E-011  (Modified Grain method)
    Subcooled liquid VP: 2.53E-009 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):  233
       log Kow used: 1.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10523 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.91E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.407E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.31  (KowWin est)
  Log Kaw used:  -15.796  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.106
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2695
   Biowin2 (Non-Linear Model)     :   0.0064
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9238  (months      )
   Biowin4 (Primary Survey Model) :   3.1105  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2956
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3434
 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):  3.37E-007 Pa (2.53E-009 mm Hg)
  Log Koa (Koawin est  ): 17.106
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.89 
       Octanol/air (Koa) model:  3.13E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.1801 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.638 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.887E+004
      Log Koc:  4.590 

 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 = 0.311 (BCF = 2.048)
       log Kow used: 1.31 (estimated)

 Volatilization from Water:
    Henry LC:  3.91E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.993E+014  hours   (1.247E+013 days)
    Half-Life from Model Lake : 3.265E+015  hours   (1.36E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       2.07e-008       1.21         1000       
   Water     38.5            1.44e+003    1000       
   Soil      61.4            2.88e+003    1000       
   Sediment  0.0902          1.3e+004     0          
     Persistence Time: 1.39e+003 hr

    Click to predict properties on the Chemicalize site


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