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

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

  • Molecular FormulaC20H25N5O2S
  • Average mass399.510 Da
  • Monoisotopic mass399.172882 Da
  • ChemSpider ID5001428

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

1-(1,2-Dimethyl-1H-indol-3-yl)-2-{[4-methyl-5-(4-morpholinylmethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}ethanon [German] [ACD/IUPAC Name]
1-(1,2-Dimethyl-1H-indol-3-yl)-2-{[4-methyl-5-(4-morpholinylmethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}ethanone [ACD/IUPAC Name]
1-(1,2-Diméthyl-1H-indol-3-yl)-2-{[4-méthyl-5-(4-morpholinylméthyl)-4H-1,2,4-triazol-3-yl]sulfanyl}éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-(1,2-dimethyl-1H-indol-3-yl)-2-[[4-methyl-5-(4-morpholinylmethyl)-4H-1,2,4-triazol-3-yl]thio]- [ACD/Index Name]
1-(1,2-dimethyl-1H-indol-3-yl)-2-({4-methyl-5-[(morpholin-4-yl)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)ethan-1-one
1-(1,2-Dimethyl-1H-indol-3-yl)-2-(4-methyl-5-morpholin-4-ylmethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-ethanone
1-(1,2-dimethyl-1H-indol-3-yl)-2-{[4-methyl-5-(4-morpholinylmethyl)-4H-1,2,4-triazol-3-yl]thio}ethanone
1-(1,2-dimethyl-1H-indol-3-yl)-2-{[4-methyl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}ethanone
1-(1,2-dimethylindol-3-yl)-2-[[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
1-(1,2-dimethylindol-3-yl)-2-{[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl}ethanone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ASN 15022507 [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: 636.9±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 94.1±3.0 kJ/mol
    Flash Point: 339.0±34.3 °C
    Index of Refraction: 1.676
    Molar Refractivity: 112.0±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.45
    ACD/LogD (pH 5.5): 2.37
    ACD/BCF (pH 5.5): 35.81
    ACD/KOC (pH 5.5): 434.89
    ACD/LogD (pH 7.4): 2.42
    ACD/BCF (pH 7.4): 40.56
    ACD/KOC (pH 7.4): 492.58
    Polar Surface Area: 90 Å2
    Polarizability: 44.4±0.5 10-24cm3
    Surface Tension: 52.3±7.0 dyne/cm
    Molar Volume: 297.8±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) =  1.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  542.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.32E-011  (Modified Grain method)
    Subcooled liquid VP: 2.26E-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):  697.8
       log Kow used: 1.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6725.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.84E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.944E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.94  (KowWin est)
  Log Kaw used:  -16.124  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.064
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0662
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9555  (months      )
   Biowin4 (Primary Survey Model) :   2.8828  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2943
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2619
 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):  3.01E-007 Pa (2.26E-009 mm Hg)
  Log Koa (Koawin est  ): 18.064
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.96 
       Octanol/air (Koa) model:  2.84E+005 
   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 = 326.2468 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.605 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  8.873E+004
      Log Koc:  4.948 

 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 = -0.049 (BCF = 0.8927)
       log Kow used: 1.94 (estimated)

 Volatilization from Water:
    Henry LC:  1.84E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.36E+014  hours   (2.65E+013 days)
    Half-Life from Model Lake : 6.938E+015  hours   (2.891E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.19  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.10  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       8.27e-009       0.787        1000       
   Water     24.5            1.44e+003    1000       
   Soil      75.4            2.88e+003    1000       
   Sediment  0.0902          1.3e+004     0          
     Persistence Time: 1.84e+003 hr

    Click to predict properties on the Chemicalize site


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