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ChemSpider 2D Image | 1-(2,5-Dimethylphenyl)-2-{[5-(4-pyridinyl)-1H-1,2,4-triazol-3-yl]sulfanyl}ethanone | C17H16N4OS

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

  • Molecular FormulaC17H16N4OS
  • Average mass324.400 Da
  • Monoisotopic mass324.104492 Da
  • ChemSpider ID642860

More details:

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

1-(2,5-Dimethylphenyl)-2-{[5-(4-pyridinyl)-1H-1,2,4-triazol-3-yl]sulfanyl}ethanon [German] [ACD/IUPAC Name]
1-(2,5-Dimethylphenyl)-2-{[5-(4-pyridinyl)-1H-1,2,4-triazol-3-yl]sulfanyl}ethanone [ACD/IUPAC Name]
1-(2,5-Diméthylphényl)-2-{[5-(4-pyridinyl)-1H-1,2,4-triazol-3-yl]sulfanyl}éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-(2,5-dimethylphenyl)-2-[[5-(4-pyridinyl)-1H-1,2,4-triazol-3-yl]thio]- [ACD/Index Name]
1-(2,5-dimethylphenyl)-2-(5-(4-pyridyl)(4H-1,2,4-triazol-3-ylthio))ethan-1-one
1-(2,5-Dimethyl-phenyl)-2-(5-pyridin-4-yl-1H-[1,2,4]triazol-3-ylsulfanyl)-ethano
1-(2,5-Dimethyl-phenyl)-2-(5-pyridin-4-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-ethanone
1-(2,5-dimethylphenyl)-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
1-(2,5-dimethylphenyl)-2-{[5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}ethanone

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

BAS 03014614 [DBID]
CDS1_001904 [DBID]
ChemDiv1_008304 [DBID]
DivK1c_002944 [DBID]
MLS000085004 [DBID]
SMR000019350 [DBID]
ZINC00152182 [DBID]
ZINC02479304 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 589.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.0±3.0 kJ/mol
Flash Point: 310.3±32.9 °C
Index of Refraction: 1.662
Molar Refractivity: 90.1±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.88
ACD/LogD (pH 5.5): 3.26
ACD/BCF (pH 5.5): 176.62
ACD/KOC (pH 5.5): 1411.00
ACD/LogD (pH 7.4): 3.23
ACD/BCF (pH 7.4): 166.54
ACD/KOC (pH 7.4): 1330.42
Polar Surface Area: 97 Å2
Polarizability: 35.7±0.5 10-24cm3
Surface Tension: 73.1±5.0 dyne/cm
Molar Volume: 243.4±5.0 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) =  2.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  522.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.62E-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):  29.91
       log Kow used: 2.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1178.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.26E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.020E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.89  (KowWin est)
  Log Kaw used:  -13.528  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.418
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5547
   Biowin2 (Non-Linear Model)     :   0.0735
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0959  (months      )
   Biowin4 (Primary Survey Model) :   3.2017  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0212
   Biowin6 (MITI Non-Linear Model):   0.0101
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3003
 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  ): 16.418
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.04 
       Octanol/air (Koa) model:  6.43E+003 
   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 =  12.1669 E-12 cm3/molecule-sec
      Half-Life =     0.879 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.549 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    :  1.969E+005
      Log Koc:  5.294 

 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 = 0.687 (BCF = 4.861)
       log Kow used: 2.89 (estimated)

 Volatilization from Water:
    Henry LC:  7.26E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.453E+012  hours   (6.052E+010 days)
    Half-Life from Model Lake : 1.585E+013  hours   (6.602E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               4.86  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.74  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       6.67e-007       21.1         1000       
   Water     11.3            1.44e+003    1000       
   Soil      88.5            2.88e+003    1000       
   Sediment  0.219           1.3e+004     0          
     Persistence Time: 2.63e+003 hr

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