ChemSpider 2D Image | 1-(3,4-Dihydro-1(2H)-quinolinyl)-2-[(5-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-butanone | C23H23N5OS

1-(3,4-Dihydro-1(2H)-quinolinyl)-2-[(5-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-butanone

  • Molecular FormulaC23H23N5OS
  • Average mass417.527 Da
  • Monoisotopic mass417.162323 Da
  • ChemSpider ID4920751

More details:

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

1-(3,4-Dihydro-1(2H)-chinolinyl)-2-[(5-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-butanon [German] [ACD/IUPAC Name]
1-(3,4-Dihydro-1(2H)-quinoléinyl)-2-[(5-méthyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-butanone [French] [ACD/IUPAC Name]
1-(3,4-Dihydro-1(2H)-quinolinyl)-2-[(5-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-butanone [ACD/IUPAC Name]
1-Butanone, 1-(3,4-dihydro-1(2H)-quinolinyl)-2-[(5-methyl-5H-1,2,4-triazino[5,6-b]indol-3-yl)thio]- [ACD/Index Name]
1-(3,4-Dihydro-2H-quinolin-1-yl)-2-(9-methyl-9H-1,3,4,9-tetraaza-fluoren-2-ylsulfanyl)-butan-1-one
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butan-1-one
1-(3,4-dihydroquinolin-1(2H)-yl)-2-[(5-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butan-1-one
3-{[1-(3,4-dihydro-1(2H)-quinolinylcarbonyl)propyl]thio}-5-methyl-5H-[1,2,4]triazino[5,6-b]indole
432510-99-1 [RN]

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

EU-0078602 [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: 632.1±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 93.5±3.0 kJ/mol
    Flash Point: 336.1±34.3 °C
    Index of Refraction: 1.723
    Molar Refractivity: 121.2±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.24
    ACD/LogD (pH 5.5): 4.59
    ACD/BCF (pH 5.5): 1800.37
    ACD/KOC (pH 5.5): 7438.48
    ACD/LogD (pH 7.4): 4.59
    ACD/BCF (pH 7.4): 1804.71
    ACD/KOC (pH 7.4): 7456.41
    Polar Surface Area: 89 Å2
    Polarizability: 48.0±0.5 10-24cm3
    Surface Tension: 55.9±7.0 dyne/cm
    Molar Volume: 305.8±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) =  3.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  625.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3E-014  (Modified Grain method)
    Subcooled liquid VP: 1.54E-011 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):  0.1115
       log Kow used: 3.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.822 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.01E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.478E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.77  (KowWin est)
  Log Kaw used:  -13.434  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.204
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8136
   Biowin2 (Non-Linear Model)     :   0.5862
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1474  (months      )
   Biowin4 (Primary Survey Model) :   3.3822  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3543
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1561
 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):  2.05E-009 Pa (1.54E-011 mm Hg)
  Log Koa (Koawin est  ): 17.204
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.46E+003 
       Octanol/air (Koa) model:  3.93E+004 
   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 = 240.3044 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.534 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    :  5.137E+006
      Log Koc:  6.711 

 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 = 2.203 (BCF = 159.6)
       log Kow used: 3.77 (estimated)

 Volatilization from Water:
    Henry LC:  9.01E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.328E+012  hours   (5.533E+010 days)
    Half-Life from Model Lake : 1.449E+013  hours   (6.035E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              20.77  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.52  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       0.00046         1.07         1000       
   Water     8.86            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  1.5             1.3e+004     0          
     Persistence Time: 2.85e+003 hr

    Click to predict properties on the Chemicalize site


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