ChemSpider 2D Image | acetamide, 2-[(5-ethyl-4H-1,2,4-triazol-3-yl)thio]-N-4-quinolinyl- | C15H15N5OS

acetamide, 2-[(5-ethyl-4H-1,2,4-triazol-3-yl)thio]-N-4-quinolinyl-

  • Molecular FormulaC15H15N5OS
  • Average mass313.378 Da
  • Monoisotopic mass313.099731 Da
  • ChemSpider ID843792

More details:

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

2-[(5-Éthyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-quinoléinyl)acétamide [French] [ACD/IUPAC Name]
2-[(5-Ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-quinolinyl)acetamide [ACD/IUPAC Name]
Acetamide, 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)thio]-N-4-quinolinyl- [ACD/Index Name]
acetamide, 2-[(5-ethyl-4H-1,2,4-triazol-3-yl)thio]-N-4-quinolinyl-
N-(4-Chinolinyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamid [German] [ACD/IUPAC Name]
2-(5-ethyl(4H-1,2,4-triazol-3-ylthio))-N-(4-quinolyl)acetamide
2-(5-Ethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-quinolin-4-yl-acetamide
2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-quinolin-4-ylacetamide
2-[(5-ethyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(quinolin-4-yl)acetamide
2-[(5-ethyl-4H-1,2,4-triazol-3-yl)thio]-N-4-quinolinylacetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3452/0146611 [DBID]
BAS 09531356 [DBID]
MLS000064992 [DBID]
SMR000078326 [DBID]
ZINC00614651 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.693
Molar Refractivity: 86.6±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.93
ACD/LogD (pH 5.5): 2.00
ACD/BCF (pH 5.5): 17.42
ACD/KOC (pH 5.5): 235.85
ACD/LogD (pH 7.4): 2.19
ACD/BCF (pH 7.4): 27.04
ACD/KOC (pH 7.4): 366.02
Polar Surface Area: 109 Å2
Polarizability: 34.3±0.5 10-24cm3
Surface Tension: 79.5±5.0 dyne/cm
Molar Volume: 225.9±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) =  2.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  568.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2E-012  (Modified Grain method)
    Subcooled liquid VP: 4.81E-010 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):  92.02
       log Kow used: 2.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5602.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.99E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.962E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.40  (KowWin est)
  Log Kaw used:  -16.544  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.944
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8632
   Biowin2 (Non-Linear Model)     :   0.8614
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3776  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5325  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0501
   Biowin6 (MITI Non-Linear Model):   0.0100
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4797
 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):  6.41E-008 Pa (4.81E-010 mm Hg)
  Log Koa (Koawin est  ): 18.944
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  46.8 
       Octanol/air (Koa) model:  2.16E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  80.5335 E-12 cm3/molecule-sec
      Half-Life =     0.133 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.594 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  3.409E+005
      Log Koc:  5.533 

 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 = 1.145 (BCF = 13.98)
       log Kow used: 2.40 (estimated)

 Volatilization from Water:
    Henry LC:  6.99E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.483E+015  hours   (6.178E+013 days)
    Half-Life from Model Lake : 1.618E+016  hours   (6.74E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.84  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.74  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       1.79e-008       3.19         1000       
   Water     17.1            900          1000       
   Soil      82.8            1.8e+003     1000       
   Sediment  0.117           8.1e+003     0          
     Persistence Time: 1.61e+003 hr

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