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Search term: IYMRWJHVWFJMCE-UHFFFAOYSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | 5-ethyl-8-methoxy-3-[(2-morpholin-4-ylethyl)thio]-5H-[1,2,4]triazino[5,6-b]indole | C18H23N5O2S

5-ethyl-8-methoxy-3-[(2-morpholin-4-ylethyl)thio]-5H-[1,2,4]triazino[5,6-b]indole

  • Molecular FormulaC18H23N5O2S
  • Average mass373.473 Da
  • Monoisotopic mass373.157257 Da
  • ChemSpider ID4915232

More details:

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

5-ethyl-8-methoxy-3-[(2-morpholin-4-ylethyl)thio]-5H-[1,2,4]triazino[5,6-b]indole
5-Ethyl-8-methoxy-3-{[2-(4-morpholinyl)ethyl]sulfanyl}-5H-[1,2,4]triazino[5,6-b]indol [German] [ACD/IUPAC Name]
5-Ethyl-8-methoxy-3-{[2-(4-morpholinyl)ethyl]sulfanyl}-5H-[1,2,4]triazino[5,6-b]indole [ACD/IUPAC Name]
5-Éthyl-8-méthoxy-3-{[2-(4-morpholinyl)éthyl]sulfanyl}-5H-[1,2,4]triazino[5,6-b]indole [French] [ACD/IUPAC Name]
5H-1,2,4-Triazino[5,6-b]indole, 5-ethyl-8-methoxy-3-[[2-(4-morpholinyl)ethyl]thio]- [ACD/Index Name]
4-[2-[(5-ethyl-8-methoxy-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethyl]morpholine
5-ethyl-8-methoxy-3-{[2-(4-morpholinyl)ethyl]thio}-5H-[1,2,4]triazino[5,6-b]indole
5-ethyl-8-methoxy-3-{[2-(morpholin-4-yl)ethyl]sulfanyl}-5H-[1,2,4]triazino[5,6-b]indole
885885-24-5 [RN]
9-Ethyl-6-methoxy-2-(2-morpholin-4-yl-ethylsulfanyl)-9H-1,3,4,9-tetraaza-fluorene

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 533.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.9±3.0 kJ/mol
    Flash Point: 276.4±32.9 °C
    Index of Refraction: 1.686
    Molar Refractivity: 102.6±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.38
    ACD/LogD (pH 5.5): 2.06
    ACD/BCF (pH 5.5): 16.47
    ACD/KOC (pH 5.5): 188.03
    ACD/LogD (pH 7.4): 2.53
    ACD/BCF (pH 7.4): 49.23
    ACD/KOC (pH 7.4): 562.01
    Polar Surface Area: 91 Å2
    Polarizability: 40.7±0.5 10-24cm3
    Surface Tension: 53.8±7.0 dyne/cm
    Molar Volume: 269.7±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) =  1.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  548.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.78E-012  (Modified Grain method)
    Subcooled liquid VP: 1.62E-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):  119
       log Kow used: 1.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2898.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.63E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.626E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.72  (KowWin est)
  Log Kaw used:  -14.176  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.896
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1490
   Biowin2 (Non-Linear Model)     :   0.0033
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0522  (months      )
   Biowin4 (Primary Survey Model) :   3.0883  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0345
   Biowin6 (MITI Non-Linear Model):   0.0052
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1655
 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):  2.16E-007 Pa (1.62E-009 mm Hg)
  Log Koa (Koawin est  ): 15.896
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  13.9 
       Octanol/air (Koa) model:  1.93E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 362.3947 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.251 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.404E+005
      Log Koc:  5.147 

 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 = 0.627 (BCF = 4.238)
       log Kow used: 1.72 (estimated)

 Volatilization from Water:
    Henry LC:  1.63E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.942E+012  hours   (2.892E+011 days)
    Half-Life from Model Lake : 7.573E+013  hours   (3.155E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.96  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       1.16e-006       0.708        1000       
   Water     29.6            1.44e+003    1000       
   Soil      70.3            2.88e+003    1000       
   Sediment  0.0883          1.3e+004     0          
     Persistence Time: 1.65e+003 hr

    Click to predict properties on the Chemicalize site


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