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Search term: MF = 'C_{17}H_{15}N_{5}O_{3}S'
ChemSpider 2D Image | 2-{[4-Allyl-5-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-5-nitropyridine | C17H15N5O3S

2-{[4-Allyl-5-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-5-nitropyridine

  • Molecular FormulaC17H15N5O3S
  • Average mass369.398 Da
  • Monoisotopic mass369.089569 Da
  • ChemSpider ID859823

More details:

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

2-{[4-Allyl-5-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-5-nitropyridin [German] [ACD/IUPAC Name]
2-{[4-Allyl-5-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-5-nitropyridine [ACD/IUPAC Name]
2-{[4-Allyl-5-(4-méthoxyphényl)-4H-1,2,4-triazol-3-yl]sulfanyl}-5-nitropyridine [French] [ACD/IUPAC Name]
Pyridine, 2-[[5-(4-methoxyphenyl)-4-(2-propen-1-yl)-4H-1,2,4-triazol-3-yl]thio]-5-nitro- [ACD/Index Name]
2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine
2-[4-Allyl-5-(4-methoxy-phenyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-5-nitro-pyridine
2-{[4-allyl-5-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]thio}-5-nitropyridine
2-{[5-(4-methoxyphenyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-5-nitropyridine
4-methoxy-1-[5-(5-nitro(2-pyridylthio))-4-prop-2-enyl(1,2,4-triazol-3-yl)]benzene
543694-98-0 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AO-080/42479878 [DBID]
ZINC00645821 [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: 604.2±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.9±3.0 kJ/mol
    Flash Point: 319.2±34.3 °C
    Index of Refraction: 1.669
    Molar Refractivity: 100.9±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.87
    ACD/LogD (pH 5.5): 3.58
    ACD/BCF (pH 5.5): 311.72
    ACD/KOC (pH 5.5): 2121.47
    ACD/LogD (pH 7.4): 3.58
    ACD/BCF (pH 7.4): 311.72
    ACD/KOC (pH 7.4): 2121.50
    Polar Surface Area: 124 Å2
    Polarizability: 40.0±0.5 10-24cm3
    Surface Tension: 55.9±7.0 dyne/cm
    Molar Volume: 270.2±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) =  3.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  522.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.61E-011  (Modified Grain method)
    Subcooled liquid VP: 7.4E-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):  2.388
       log Kow used: 3.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  56.298 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.28E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.142E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.40  (KowWin est)
  Log Kaw used:  -11.031  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.431
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2440
   Biowin2 (Non-Linear Model)     :   0.0157
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9410  (months      )
   Biowin4 (Primary Survey Model) :   3.2648  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2868
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4989
 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):  9.87E-007 Pa (7.4E-009 mm Hg)
  Log Koa (Koawin est  ): 14.431
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.04 
       Octanol/air (Koa) model:  66.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.8242 E-12 cm3/molecule-sec
      Half-Life =     0.244 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.929 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): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.142E+006
      Log Koc:  6.058 

 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 = 1.920 (BCF = 83.25)
       log Kow used: 3.40 (estimated)

 Volatilization from Water:
    Henry LC:  2.28E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.935E+009  hours   (2.056E+008 days)
    Half-Life from Model Lake : 5.384E+010  hours   (2.243E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              10.95  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.78  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       0.000196        4.67         1000       
   Water     9.41            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.629           1.3e+004     0          
     Persistence Time: 2.8e+003 hr

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