ChemSpider 2D Image | 2-{[5-(2-Furyl)-1H-1,2,4-triazol-3-yl]sulfanyl}-1-(4-morpholinyl)ethanone | C12H14N4O3S

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

  • Molecular FormulaC12H14N4O3S
  • Average mass294.330 Da
  • Monoisotopic mass294.078674 Da
  • ChemSpider ID624193

More details:

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

2-{[5-(2-Furyl)-1H-1,2,4-triazol-3-yl]sulfanyl}-1-(4-morpholinyl)ethanon [German] [ACD/IUPAC Name]
2-{[5-(2-Furyl)-1H-1,2,4-triazol-3-yl]sulfanyl}-1-(4-morpholinyl)ethanone [ACD/IUPAC Name]
2-{[5-(2-Furyl)-1H-1,2,4-triazol-3-yl]sulfanyl}-1-(4-morpholinyl)éthanone [French] [ACD/IUPAC Name]
Ethanone, 2-[[5-(2-furanyl)-1H-1,2,4-triazol-3-yl]thio]-1-(4-morpholinyl)- [ACD/Index Name]
2-(5-(2-furyl)(1H-1,2,4-triazol-3-ylthio))-1-morpholin-4-ylethan-1-one
2-(5-Furan-2-yl-1H-[1,2,4]triazol-3-ylsulfanyl)-1-morpholin-4-yl-ethanone
2-(5-Furan-2-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-morpholin-4-yl-ethanone
2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
2-{[5-(furan-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(morpholin-4-yl)ethanone
4-({[5-(2-furyl)-4H-1,2,4-triazol-3-yl]thio}acetyl)morpholine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03014608 [DBID]
CDS1_001772 [DBID]
ChemDiv1_008172 [DBID]
DivK1c_002812 [DBID]
EU-0009089 [DBID]
ZINC00111826 [DBID]
ZINC00892025 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 576.1±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.3±3.0 kJ/mol
    Flash Point: 302.2±32.9 °C
    Index of Refraction: 1.647
    Molar Refractivity: 73.0±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.13
    ACD/LogD (pH 5.5): 0.91
    ACD/BCF (pH 5.5): 2.88
    ACD/KOC (pH 5.5): 74.27
    ACD/LogD (pH 7.4): 0.89
    ACD/BCF (pH 7.4): 2.75
    ACD/KOC (pH 7.4): 70.74
    Polar Surface Area: 110 Å2
    Polarizability: 28.9±0.5 10-24cm3
    Surface Tension: 78.9±5.0 dyne/cm
    Molar Volume: 200.8±5.0 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) =  -0.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  491.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.2E-010  (Modified Grain method)
    Subcooled liquid VP: 4.59E-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):  942.5
       log Kow used: -0.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.6088e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.71E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.137E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.19  (KowWin est)
  Log Kaw used:  -15.155  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.965
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4702
   Biowin2 (Non-Linear Model)     :   0.1291
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4859  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6188  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1176
   Biowin6 (MITI Non-Linear Model):   0.0306
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7294
 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):  6.12E-006 Pa (4.59E-008 mm Hg)
  Log Koa (Koawin est  ): 14.965
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.49 
       Octanol/air (Koa) model:  226 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.947 
       Mackay model           :  0.975 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 131.7435 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.974 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.961 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3345
      Log Koc:  3.524 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.19 (estimated)

 Volatilization from Water:
    Henry LC:  1.71E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.874E+013  hours   (2.448E+012 days)
    Half-Life from Model Lake : 6.408E+014  hours   (2.67E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       6.57e-009       1.95         1000       
   Water     46              900          1000       
   Soil      53.9            1.8e+003     1000       
   Sediment  0.0889          8.1e+003     0          
     Persistence Time: 978 hr

    Click to predict properties on the Chemicalize site


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