2-[(4-Methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-1-(2,2,4-trimethyl-4-phenyl-3,4-dihydro-1(2H)-quinolinyl)ethanone

Molecular FormulaC₂₃H₂₆N₄OS
Average mass406.544 Da
Monoisotopic mass406.182739 Da
ChemSpider ID2380475

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Names and Synonyms
Database ID(s)

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

2-[(4-Methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-1-(2,2,4-trimethyl-4-phenyl-3,4-dihydro-1(2H)-chinolinyl)ethanon [German] [ACD/IUPAC Name]

2-[(4-Méthyl-4H-1,2,4-triazol-3-yl)sulfanyl]-1-(2,2,4-triméthyl-4-phényl-3,4-dihydro-1(2H)-quinoléinyl)éthanone [French] [ACD/IUPAC Name]

2-[(4-Methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-1-(2,2,4-trimethyl-4-phenyl-3,4-dihydro-1(2H)-quinolinyl)ethanone [ACD/IUPAC Name]

2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-1-(2,2,4-trimethyl-4-phenyl-3,4-dihydroquinolin-1(2H)-yl)ethanone

Ethanone, 1-(3,4-dihydro-2,2,4-trimethyl-4-phenyl-1(2H)-quinolinyl)-2-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]- [ACD/Index Name]

2-(4-methyl(1,2,4-triazol-3-ylthio))-1-(2,2,4-trimethyl-4-phenyl(1,2,3,4-tetrahydroquinolyl))ethan-1-one

2-(4-Methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-(2,2,4-trimethyl-4-phenyl-3,4-dihydro-2H-quinolin-1-yl)-ethanone

2,2,4-trimethyl-1-(((4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl)acetyl)-4-phenyl-1,2,3,4-tetrahydroquinoline

2,2,4-trimethyl-1-{[(4-methyl-4H-1,2,4-triazol-3-yl)thio]acetyl}-4-phenyl-1,2,3,4-tetrahydroquinoline

2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl)ethanone

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

BAS 01174057 [DBID]

ChemDiv1_003036 [DBID]

EU-0037848 [DBID]

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon
Predicted - Mcule

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

Density:	1.2±0.1 g/cm³
Boiling Point:	614.2±65.0 °C at 760 mmHg
Vapour Pressure:	0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization:	91.1±3.0 kJ/mol
Flash Point:	325.2±34.3 °C
Index of Refraction:	1.636
Molar Refractivity:	121.4±0.5 cm³
#H bond acceptors:	5
#H bond donors:	0
#Freely Rotating Bonds:	4
#Rule of 5 Violations:	1

ACD/LogP:	5.51
ACD/LogD (pH 5.5):	4.79
ACD/BCF (pH 5.5):	2573.02
ACD/KOC (pH 5.5):	9611.05
ACD/LogD (pH 7.4):	4.79
ACD/BCF (pH 7.4):	2573.45
ACD/KOC (pH 7.4):	9612.62
Polar Surface Area:	76 Å²
Polarizability:	48.1±0.5 10^-24cm³
Surface Tension:	46.8±7.0 dyne/cm
Molar Volume:	338.6±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) =  4.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  536.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.1E-011  (Modified Grain method)
    Subcooled liquid VP: 3.3E-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):  0.4958
       log Kow used: 4.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.80819 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.99E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.266E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.39  (KowWin est)
  Log Kaw used:  -11.090  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.480
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5244
   Biowin2 (Non-Linear Model)     :   0.1518
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8443  (months      )
   Biowin4 (Primary Survey Model) :   3.1646  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0825
   Biowin6 (MITI Non-Linear Model):   0.0038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5487
 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):  4.4E-007 Pa (3.3E-009 mm Hg)
  Log Koa (Koawin est  ): 15.480
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.82 
       Octanol/air (Koa) model:  741 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.3509 E-12 cm3/molecule-sec
      Half-Life =     0.391 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.693 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    :  1.833E+006
      Log Koc:  6.263 

 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 = 2.681 (BCF = 480.1)
       log Kow used: 4.39 (estimated)

 Volatilization from Water:
    Henry LC:  1.99E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.932E+009  hours   (2.472E+008 days)
    Half-Life from Model Lake : 6.472E+010  hours   (2.696E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              50.14  percent
    Total biodegradation:        0.48  percent
    Total sludge adsorption:    49.66  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       0.000363        9.39         1000       
   Water     7.91            1.44e+003    1000       
   Soil      86.1            2.88e+003    1000       
   Sediment  6.04            1.3e+004     0          
     Persistence Time: 3.04e+003 hr

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2-[(4-Methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-1-(2,2,4-trimethyl-4-phenyl-3,4-dihydro-1(2H)-quinolinyl)ethanone

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