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

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

  • Molecular FormulaC18H21N5O2S
  • Average mass371.457 Da
  • Monoisotopic mass371.141602 Da
  • ChemSpider ID4453615

More details:

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

2-[(5-Isopropyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-(4-morpholinyl)ethanon [German] [ACD/IUPAC Name]
2-[(5-Isopropyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-(4-morpholinyl)ethanone [ACD/IUPAC Name]
2-[(5-Isopropyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-(4-morpholinyl)éthanone [French] [ACD/IUPAC Name]
2-[(5-Isopropyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-(morpholin-4-yl)ethanone
Ethanone, 2-[[5-(1-methylethyl)-5H-1,2,4-triazino[5,6-b]indol-3-yl]thio]-1-(4-morpholinyl)- [ACD/Index Name]
1-(morpholin-4-yl)-2-{[5-(propan-2-yl)-5H-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl}ethan-1-one
1-(morpholin-4-yl)-2-{[5-(propan-2-yl)-5H-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl}ethanone
2-({5-isopropyl-[1,2,4]triazino[5,6-b]indol-3-yl}sulfanyl)-1-(morpholin-4-yl)ethanone
2-(9-Isopropyl-9H-1,3,4,9-tetraaza-fluoren-2-ylsulfanyl)-1-morpholin-4-yl-ethanone
2-[5-(methylethyl)(1,2,4-triazino[5,6-b]indol-3-ylthio)]-1-morpholin-4-ylethan-1-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2603/0110632 [DBID]
ZINC00718376 [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: 563.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.6±3.0 kJ/mol
Flash Point: 294.4±32.9 °C
Index of Refraction: 1.712
Molar Refractivity: 102.1±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.64
ACD/LogD (pH 5.5): 2.56
ACD/BCF (pH 5.5): 52.13
ACD/KOC (pH 5.5): 589.36
ACD/LogD (pH 7.4): 2.56
ACD/BCF (pH 7.4): 52.25
ACD/KOC (pH 7.4): 590.80
Polar Surface Area: 98 Å2
Polarizability: 40.5±0.5 10-24cm3
Surface Tension: 57.4±7.0 dyne/cm
Molar Volume: 260.5±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) =  1.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  570.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.78E-012  (Modified Grain method)
    Subcooled liquid VP: 4.37E-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):  45.58
       log Kow used: 1.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5873.3 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]:  1.909E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.05  (KowWin est)
  Log Kaw used:  -15.778  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.828
      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)    :  -0.1535
   Biowin6 (MITI Non-Linear Model):   0.0036
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1498
 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):  5.83E-008 Pa (4.37E-010 mm Hg)
  Log Koa (Koawin est  ): 16.828
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  51.5 
       Octanol/air (Koa) model:  1.65E+004 
   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 = 263.5599 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.220 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    :  1.058E+005
      Log Koc:  5.025 

 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 = 0.105 (BCF = 1.274)
       log Kow used: 1.05 (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:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       1.75e-007       0.974        1000       
   Water     40.1            900          1000       
   Soil      59.9            1.8e+003     1000       
   Sediment  0.0855          8.1e+003     0          
     Persistence Time: 1.06e+003 hr

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