ChemSpider 2D Image | 1-(4-Morpholinyl)-2-[(5-propyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone | C18H21N5O2S

1-(4-Morpholinyl)-2-[(5-propyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone

  • Molecular FormulaC18H21N5O2S
  • Average mass371.457 Da
  • Monoisotopic mass371.141602 Da
  • ChemSpider ID4453623

More details:

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

1-(4-Morpholinyl)-2-[(5-propyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanon [German] [ACD/IUPAC Name]
1-(4-Morpholinyl)-2-[(5-propyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone [ACD/IUPAC Name]
1-(4-Morpholinyl)-2-[(5-propyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-(4-morpholinyl)-2-[(5-propyl-5H-1,2,4-triazino[5,6-b]indol-3-yl)thio]- [ACD/Index Name]
1-(morpholin-4-yl)-2-[(5-propyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone
1-morpholin-4-yl-2-(5-propyl(1,2,4-triazino[5,6-b]indol-3-ylthio))ethan-1-one
1-Morpholin-4-yl-2-(9-propyl-9H-1,3,4,9-tetraaza-fluoren-2-ylsulfanyl)-ethanone
3-{[2-(4-morpholinyl)-2-oxoethyl]thio}-5-propyl-5H-[1,2,4]triazino[5,6-b]indole

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

A2604/0110644 [DBID]
AG-205/40959841 [DBID]
EU-0086130 [DBID]
ZINC00717408 [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: 569.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.4±3.0 kJ/mol
Flash Point: 298.1±32.9 °C
Index of Refraction: 1.711
Molar Refractivity: 102.2±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.83
ACD/LogD (pH 5.5): 2.72
ACD/BCF (pH 5.5): 69.02
ACD/KOC (pH 5.5): 720.48
ACD/LogD (pH 7.4): 2.72
ACD/BCF (pH 7.4): 69.21
ACD/KOC (pH 7.4): 722.45
Polar Surface Area: 98 Å2
Polarizability: 40.5±0.5 10-24cm3
Surface Tension: 59.0±7.0 dyne/cm
Molar Volume: 261.4±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) =  1.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  577.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.07E-012  (Modified Grain method)
    Subcooled liquid VP: 2.88E-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):  39.44
       log Kow used: 1.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3504.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.08E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.326E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.12  (KowWin est)
  Log Kaw used:  -15.778  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.898
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4335
   Biowin2 (Non-Linear Model)     :   0.0472
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3154  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5075  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0044
   Biowin6 (MITI Non-Linear Model):   0.0092
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8524
 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):  3.84E-008 Pa (2.88E-010 mm Hg)
  Log Koa (Koawin est  ): 16.898
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  78.1 
       Octanol/air (Koa) model:  1.94E+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 = 263.7502 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.199 Min
   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    :  1.237E+005
      Log Koc:  5.092 

 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 = 0.162 (BCF = 1.451)
       log Kow used: 1.12 (estimated)

 Volatilization from Water:
    Henry LC:  4.08E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.766E+014  hours   (1.152E+013 days)
    Half-Life from Model Lake : 3.017E+015  hours   (1.257E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       2.66e-007       0.973        1000       
   Water     39.2            900          1000       
   Soil      60.7            1.8e+003     1000       
   Sediment  0.0851          8.1e+003     0          
     Persistence Time: 1.08e+003 hr

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