2-{[5-(7-Methoxy-1-benzofuran-2-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(4-methyl-1-piperazinyl)ethanone

Molecular FormulaC₁₉H₂₃N₅O₃S
Average mass401.483 Da
Monoisotopic mass401.152161 Da
ChemSpider ID17530665

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Names and Synonyms

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

2-{[5-(7-Methoxy-1-benzofuran-2-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(4-methyl-1-piperazinyl)ethanon [German] [ACD/IUPAC Name]

2-{[5-(7-Methoxy-1-benzofuran-2-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(4-methyl-1-piperazinyl)ethanone [ACD/IUPAC Name]

2-{[5-(7-Méthoxy-1-benzofuran-2-yl)-4-méthyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(4-méthyl-1-pipérazinyl)éthanone [French] [ACD/IUPAC Name]

Ethanone, 2-[[5-(7-methoxy-2-benzofuranyl)-4-methyl-4H-1,2,4-triazol-3-yl]thio]-1-(4-methyl-1-piperazinyl)- [ACD/Index Name]

1-({[5-(7-methoxy-1-benzofuran-2-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)-4-methylpiperazine

1-({[5-(7-methoxy-1-benzofuran-2-yl)-4-methyl-4H-1,2,4-triazol-3-yl]thio}acetyl)-4-methylpiperazine

2-[[5-(7-methoxy-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone

2-{[5-(7-methoxy-1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl}-1-(4-methylpiperazin-1-yl)ethanone

2-{[5-(7-methoxy-1-benzofuran-2-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(4-methylpiperazin-1-yl)ethan-1-one

2-{[5-(7-methoxy-1-benzofuran-2-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(4-methylpiperazin-1-yl)ethanone

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Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon
Predicted - Mcule

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

Density:	1.4±0.1 g/cm³
Boiling Point:	625.1±65.0 °C at 760 mmHg
Vapour Pressure:	0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization:	92.5±3.0 kJ/mol
Flash Point:	331.8±34.3 °C
Index of Refraction:	1.679
Molar Refractivity:	108.8±0.5 cm³
#H bond acceptors:	8
#H bond donors:	0
#Freely Rotating Bonds:	5
#Rule of 5 Violations:	0

ACD/LogP:	2.30
ACD/LogD (pH 5.5):	0.41
ACD/BCF (pH 5.5):	1.00
ACD/KOC (pH 5.5):	11.25
ACD/LogD (pH 7.4):	1.53
ACD/BCF (pH 7.4):	8.24
ACD/KOC (pH 7.4):	149.91
Polar Surface Area:	102 Å²
Polarizability:	43.1±0.5 10^-24cm³
Surface Tension:	54.1±7.0 dyne/cm
Molar Volume:	288.2±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) =  1.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  563.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.9E-012  (Modified Grain method)
    Subcooled liquid VP: 6.52E-010 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):  132.6
       log Kow used: 1.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7109.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.93E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.155E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.59  (KowWin est)
  Log Kaw used:  -17.438  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.028
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6932
   Biowin2 (Non-Linear Model)     :   0.5061
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9448  (months      )
   Biowin4 (Primary Survey Model) :   3.2630  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0828
   Biowin6 (MITI Non-Linear Model):   0.0031
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7031
 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):  8.69E-008 Pa (6.52E-010 mm Hg)
  Log Koa (Koawin est  ): 19.028
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  34.5 
       Octanol/air (Koa) model:  2.62E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 247.9277 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.518 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.75E+005
      Log Koc:  5.760 

 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 = 0.521 (BCF = 3.32)
       log Kow used: 1.59 (estimated)

 Volatilization from Water:
    Henry LC:  8.93E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.314E+016  hours   (5.474E+014 days)
    Half-Life from Model Lake : 1.433E+017  hours   (5.971E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  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       1.73e-009       1.04         1000       
   Water     32.6            1.44e+003    1000       
   Soil      67.3            2.88e+003    1000       
   Sediment  0.0884          1.3e+004     0          
     Persistence Time: 1.55e+003 hr

Click to predict properties on the Chemicalize site

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2-{[5-(7-Methoxy-1-benzofuran-2-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(4-methyl-1-piperazinyl)ethanone

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