ChemSpider 2D Image | 2-{5-[(4-Methylphenyl)sulfanyl]-3-nitro-1H-1,2,4-triazol-1-yl}-1-(4-morpholinyl)ethanone | C15H17N5O4S

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

  • Molecular FormulaC15H17N5O4S
  • Average mass363.392 Da
  • Monoisotopic mass363.100128 Da
  • ChemSpider ID1510465

More details:

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

2-{5-[(4-Methylphenyl)sulfanyl]-3-nitro-1H-1,2,4-triazol-1-yl}-1-(4-morpholinyl)ethanon [German] [ACD/IUPAC Name]
2-{5-[(4-Methylphenyl)sulfanyl]-3-nitro-1H-1,2,4-triazol-1-yl}-1-(4-morpholinyl)ethanone [ACD/IUPAC Name]
2-{5-[(4-Méthylphényl)sulfanyl]-3-nitro-1H-1,2,4-triazol-1-yl}-1-(4-morpholinyl)éthanone [French] [ACD/IUPAC Name]
Ethanone, 2-[5-[(4-methylphenyl)thio]-3-nitro-1H-1,2,4-triazol-1-yl]-1-(4-morpholinyl)- [ACD/Index Name]
1-Morpholin-4-yl-2-(3-nitro-5-p-tolylsulfanyl-[1,2,4]triazol-1-yl)-ethanone
2-[5-(4-methylphenyl)sulfanyl-3-nitro-1,2,4-triazol-1-yl]-1-morpholin-4-ylethanone
2-{5-[(4-methylphenyl)sulfanyl]-3-nitro-1H-1,2,4-triazol-1-yl}-1-(morpholin-4-yl)ethanone
727386-89-2 [RN]

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

ZINC02378027 [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: 660.5±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 97.2±3.0 kJ/mol
    Flash Point: 353.3±34.3 °C
    Index of Refraction: 1.699
    Molar Refractivity: 93.6±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.65
    ACD/LogD (pH 5.5): 1.63
    ACD/BCF (pH 5.5): 10.20
    ACD/KOC (pH 5.5): 183.46
    ACD/LogD (pH 7.4): 1.63
    ACD/BCF (pH 7.4): 10.20
    ACD/KOC (pH 7.4): 183.46
    Polar Surface Area: 131 Å2
    Polarizability: 37.1±0.5 10-24cm3
    Surface Tension: 65.4±7.0 dyne/cm
    Molar Volume: 242.3±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) =  1.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  520.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.53E-011  (Modified Grain method)
    Subcooled liquid VP: 8.38E-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):  143.3
       log Kow used: 1.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16742 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.15E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.179E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.36  (KowWin est)
  Log Kaw used:  -15.770  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.130
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1870
   Biowin2 (Non-Linear Model)     :   0.0080
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0888  (months      )
   Biowin4 (Primary Survey Model) :   3.3422  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2258
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4107
 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):  1.12E-006 Pa (8.38E-009 mm Hg)
  Log Koa (Koawin est  ): 17.130
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.68 
       Octanol/air (Koa) model:  3.31E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  72.1678 E-12 cm3/molecule-sec
      Half-Life =     0.148 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.779 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.152E+004
      Log Koc:  4.062 

 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 = 0.350 (BCF = 2.24)
       log Kow used: 1.36 (estimated)

 Volatilization from Water:
    Henry LC:  4.15E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.689E+014  hours   (1.121E+013 days)
    Half-Life from Model Lake : 2.934E+015  hours   (1.222E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       6.23e-009       3.56         1000       
   Water     37.5            1.44e+003    1000       
   Soil      62.4            2.88e+003    1000       
   Sediment  0.0898          1.3e+004     0          
     Persistence Time: 1.42e+003 hr

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