Found 1449 results

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

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

  • Molecular FormulaC17H15N5O3S
  • Average mass369.398 Da
  • Monoisotopic mass369.089569 Da
  • ChemSpider ID1602695

More details:

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

2-{[4-Ethyl-5-(3-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(3-nitrophenyl)ethanon [German] [ACD/IUPAC Name]
2-{[4-Ethyl-5-(3-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(3-nitrophenyl)ethanone [ACD/IUPAC Name]
2-{[4-Éthyl-5-(3-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(3-nitrophényl)éthanone [French] [ACD/IUPAC Name]
Ethanone, 2-[[4-ethyl-5-(3-pyridinyl)-4H-1,2,4-triazol-3-yl]thio]-1-(3-nitrophenyl)- [ACD/Index Name]
112632-96-9 [RN]
2-((4-ethyl-5-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl)thio)-1-(3-nitrophenyl)ethanone
2-(4-ethyl-5-(3-pyridyl)(1,2,4-triazol-3-ylthio))-1-(3-nitrophenyl)ethan-1-one
2-(4-Ethyl-5-pyridin-3-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-(3-nitro-phenyl)-ethanone
2-{[4-ethyl-5-(3-pyridinyl)-4H-1,2,4-triazol-3-yl]thio}-1-(3-nitrophenyl)ethanone
2-{[4-ethyl-5-(3-pyridyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(3-nitrophenyl)-1-ethanone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02696145 [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: 592.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.3±3.0 kJ/mol
Flash Point: 312.1±32.9 °C
Index of Refraction: 1.694
Molar Refractivity: 100.5±0.5 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.63
ACD/LogD (pH 5.5): 2.36
ACD/BCF (pH 5.5): 36.53
ACD/KOC (pH 5.5): 457.10
ACD/LogD (pH 7.4): 2.36
ACD/BCF (pH 7.4): 36.57
ACD/KOC (pH 7.4): 457.58
Polar Surface Area: 132 Å2
Polarizability: 39.8±0.5 10-24cm3
Surface Tension: 61.3±7.0 dyne/cm
Molar Volume: 261.9±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) =  2.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  533.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.46E-011  (Modified Grain method)
    Subcooled liquid VP: 3.77E-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):  10.43
       log Kow used: 2.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  840.79 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.66E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.146E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.65  (KowWin est)
  Log Kaw used:  -14.565  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.215
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1189
   Biowin2 (Non-Linear Model)     :   0.0011
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9766  (months      )
   Biowin4 (Primary Survey Model) :   3.1654  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3252
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0802
 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):  5.03E-007 Pa (3.77E-009 mm Hg)
  Log Koa (Koawin est  ): 17.215
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.97 
       Octanol/air (Koa) model:  4.03E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.5301 E-12 cm3/molecule-sec
      Half-Life =     1.420 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.045 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.766E+005
      Log Koc:  5.442 

 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 = 0.503 (BCF = 3.185)
       log Kow used: 2.65 (estimated)

 Volatilization from Water:
    Henry LC:  6.66E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.69E+013  hours   (7.04E+011 days)
    Half-Life from Model Lake : 1.843E+014  hours   (7.68E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               3.60  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.50  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       1.31e-007       34.1         1000       
   Water     13.1            1.44e+003    1000       
   Soil      86.8            2.88e+003    1000       
   Sediment  0.151           1.3e+004     0          
     Persistence Time: 2.48e+003 hr

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