ChemSpider 2D Image | 2-{[4-Allyl-5-(4-nitrophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(4-morpholinyl)ethanone | C17H19N5O4S

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

  • Molecular FormulaC17H19N5O4S
  • Average mass389.429 Da
  • Monoisotopic mass389.115784 Da
  • ChemSpider ID1636359

More details:

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

2-{[4-Allyl-5-(4-nitrophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(4-morpholinyl)ethanon [German] [ACD/IUPAC Name]
2-{[4-Allyl-5-(4-nitrophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(4-morpholinyl)ethanone [ACD/IUPAC Name]
2-{[4-Allyl-5-(4-nitrophényl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(4-morpholinyl)éthanone [French] [ACD/IUPAC Name]
2-{[4-Allyl-5-(4-nitrophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(morpholin-4-yl)ethanone
Ethanone, 1-(4-morpholinyl)-2-[[5-(4-nitrophenyl)-4-(2-propen-1-yl)-4H-1,2,4-triazol-3-yl]thio]- [ACD/Index Name]
1-(morpholin-4-yl)-2-{[5-(4-nitrophenyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}ethanone
1-morpholin-4-yl-2-[[5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
2-[4-Allyl-5-(4-nitro-phenyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-1-morpholin-4-yl-ethanone
4-({[4-allyl-5-(4-nitrophenyl)-4H-1,2,4-triazol-3-yl]thio}acetyl)morpholine
692774-19-9 [RN]

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

ZINC02835279 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 647.6±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.5±3.0 kJ/mol
    Flash Point: 345.4±34.3 °C
    Index of Refraction: 1.672
    Molar Refractivity: 102.8±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.25
    ACD/LogD (pH 5.5): 2.36
    ACD/BCF (pH 5.5): 36.79
    ACD/KOC (pH 5.5): 459.55
    ACD/LogD (pH 7.4): 2.36
    ACD/BCF (pH 7.4): 36.79
    ACD/KOC (pH 7.4): 459.55
    Polar Surface Area: 131 Å2
    Polarizability: 40.8±0.5 10-24cm3
    Surface Tension: 60.8±7.0 dyne/cm
    Molar Volume: 274.4±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) =  1.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  556.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.75E-012  (Modified Grain method)
    Subcooled liquid VP: 9.77E-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):  56.4
       log Kow used: 1.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1137.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.90E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.315E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.65  (KowWin est)
  Log Kaw used:  -16.110  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.760
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1199
   Biowin2 (Non-Linear Model)     :   0.0031
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1061  (months      )
   Biowin4 (Primary Survey Model) :   3.3732  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2767
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2335
 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):  1.3E-007 Pa (9.77E-010 mm Hg)
  Log Koa (Koawin est  ): 17.760
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  23 
       Octanol/air (Koa) model:  1.41E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  89.0427 E-12 cm3/molecule-sec
      Half-Life =     0.120 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.441 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): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.28E+004
      Log Koc:  4.631 

 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 = 0.571 (BCF = 3.728)
       log Kow used: 1.65 (estimated)

 Volatilization from Water:
    Henry LC:  1.9E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.081E+014  hours   (2.534E+013 days)
    Half-Life from Model Lake : 6.634E+015  hours   (2.764E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.93  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       2.35e-008       2.56         1000       
   Water     31.2            1.44e+003    1000       
   Soil      68.7            2.88e+003    1000       
   Sediment  0.0883          1.3e+004     0          
     Persistence Time: 1.59e+003 hr

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