Found 1449 results

Search term: MF = 'C_{17}H_{15}N_{5}O_{3}S'
ChemSpider 2D Image | 4-(2,5-Dimethoxyphenyl)-5-[3-(2-furyl)-1H-pyrazol-5-yl]-4H-1,2,4-triazole-3-thiol | C17H15N5O3S

4-(2,5-Dimethoxyphenyl)-5-[3-(2-furyl)-1H-pyrazol-5-yl]-4H-1,2,4-triazole-3-thiol

  • Molecular FormulaC17H15N5O3S
  • Average mass369.398 Da
  • Monoisotopic mass369.089569 Da
  • ChemSpider ID930120

More details:

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

3H-1,2,4-triazole-3-thione, 4-(2,5-dimethoxyphenyl)-5-[3-(2-furanyl)-1H-pyrazol-5-yl]-2,4-dihydro-
3H-1,2,4-Triazole-3-thione, 4-(2,5-dimethoxyphenyl)-5-[5-(2-furanyl)-1H-pyrazol-3-yl]-2,4-dihydro- [ACD/Index Name]
4-(2,5-Dimethoxyphenyl)-5-[3-(2-furyl)-1H-pyrazol-5-yl]-2,4-dihydro-3H-1,2,4-triazole-3-thione
4-(2,5-Dimethoxyphenyl)-5-[3-(2-furyl)-1H-pyrazol-5-yl]-4H-1,2,4-triazole-3-thiol
4-(2,5-Dimethoxyphenyl)-5-[5-(2-furyl)-1H-pyrazol-3-yl]-2,4-dihydro-3H-1,2,4-triazol-3-thion [German] [ACD/IUPAC Name]
4-(2,5-Dimethoxyphenyl)-5-[5-(2-furyl)-1H-pyrazol-3-yl]-2,4-dihydro-3H-1,2,4-triazole-3-thione [ACD/IUPAC Name]
4-(2,5-Diméthoxyphényl)-5-[5-(2-furyl)-1H-pyrazol-3-yl]-2,4-dihydro-3H-1,2,4-triazole-3-thione [French] [ACD/IUPAC Name]
4H-1,2,4-Triazole-3-thiol, 4-(2,5-dimethoxyphenyl)-5-[3-(2-furanyl)-1H-pyrazol-5-yl]-
4-(2,5-dimethoxyphenyl)-3-[5-(furan-2-yl)-1H-pyrazol-3-yl]-1H-1,2,4-triazole-5-thione
4-(2,5-dimethoxyphenyl)-5-(3-(2-furyl)pyrazol-5-yl)-1,2,4-triazole-3-thiol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3429/0145509 [DBID]
BAS 07778936 [DBID]
ZINC00810624 [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: 604.0±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.8±3.0 kJ/mol
    Flash Point: 319.1±34.3 °C
    Index of Refraction: 1.720
    Molar Refractivity: 98.0±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.41
    ACD/LogD (pH 5.5): 1.54
    ACD/BCF (pH 5.5): 5.47
    ACD/KOC (pH 5.5): 67.17
    ACD/LogD (pH 7.4): 0.47
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 5.70
    Polar Surface Area: 120 Å2
    Polarizability: 38.8±0.5 10-24cm3
    Surface Tension: 55.0±7.0 dyne/cm
    Molar Volume: 248.2±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) =  4.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  634.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  275.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.61E-014  (Modified Grain method)
    Subcooled liquid VP: 9.26E-012 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):  1.184
       log Kow used: 4.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.33086 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.35E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.609E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.22  (KowWin est)
  Log Kaw used:  -12.017  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.237
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0457
   Biowin2 (Non-Linear Model)     :   0.9930
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2124  (months      )
   Biowin4 (Primary Survey Model) :   3.6745  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1886
   Biowin6 (MITI Non-Linear Model):   0.0235
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2029
 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):  1.23E-009 Pa (9.26E-012 mm Hg)
  Log Koa (Koawin est  ): 16.237
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.43E+003 
       Octanol/air (Koa) model:  4.24E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 264.6592 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.098 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1341
      Log Koc:  3.127 

 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 = 2.547 (BCF = 352.3)
       log Kow used: 4.22 (estimated)

 Volatilization from Water:
    Henry LC:  2.35E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.788E+010  hours   (1.995E+009 days)
    Half-Life from Model Lake : 5.224E+011  hours   (2.177E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              40.99  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    40.58  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       0.0112          0.97         1000       
   Water     10.1            1.44e+003    1000       
   Soil      84.7            2.88e+003    1000       
   Sediment  5.18            1.3e+004     0          
     Persistence Time: 2.28e+003 hr

    Click to predict properties on the Chemicalize site


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