ChemSpider 2D Image | 9-Allyl-2-(2-morpholin-4-yl-ethylsulfanyl)-9H-1,3,4,9-tetraaza-fluorene | C18H21N5OS

9-Allyl-2-(2-morpholin-4-yl-ethylsulfanyl)-9H-1,3,4,9-tetraaza-fluorene

  • Molecular FormulaC18H21N5OS
  • Average mass355.457 Da
  • Monoisotopic mass355.146667 Da
  • ChemSpider ID2132523

More details:

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

5-Allyl-3-{[2-(4-morpholinyl)ethyl]sulfanyl}-5H-[1,2,4]triazino[5,6-b]indol [German] [ACD/IUPAC Name]
5-Allyl-3-{[2-(4-morpholinyl)ethyl]sulfanyl}-5H-[1,2,4]triazino[5,6-b]indole [ACD/IUPAC Name]
5-Allyl-3-{[2-(4-morpholinyl)éthyl]sulfanyl}-5H-[1,2,4]triazino[5,6-b]indole [French] [ACD/IUPAC Name]
5-Allyl-3-{[2-(morpholin-4-yl)ethyl]sulfanyl}-5H-[1,2,4]triazino[5,6-b]indole
5H-1,2,4-Triazino[5,6-b]indole, 3-[[2-(4-morpholinyl)ethyl]thio]-5-(2-propen-1-yl)- [ACD/Index Name]
9-Allyl-2-(2-morpholin-4-yl-ethylsulfanyl)-9H-1,3,4,9-tetraaza-fluorene
3-(2-morpholin-4-ylethylthio)-5-prop-2-enyl-1,2,4-triazino[5,6-b]indole
3-{[2-(morpholin-4-yl)ethyl]sulfanyl}-5-(prop-2-en-1-yl)-5H-[1,2,4]triazino[5,6-b]indole
332898-75-6 [RN]
4-[2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethyl]morpholine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01313699 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 512.6±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.4±3.0 kJ/mol
    Flash Point: 263.8±32.9 °C
    Index of Refraction: 1.694
    Molar Refractivity: 101.4±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.76
    ACD/LogD (pH 5.5): 2.48
    ACD/BCF (pH 5.5): 34.10
    ACD/KOC (pH 5.5): 311.22
    ACD/LogD (pH 7.4): 2.98
    ACD/BCF (pH 7.4): 108.01
    ACD/KOC (pH 7.4): 985.63
    Polar Surface Area: 81 Å2
    Polarizability: 40.2±0.5 10-24cm3
    Surface Tension: 54.9±7.0 dyne/cm
    Molar Volume: 264.1±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) =  2.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  535.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.23E-011  (Modified Grain method)
    Subcooled liquid VP: 3.47E-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):  89.38
       log Kow used: 2.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1761.7 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 :   2.73E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.167E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.00  (KowWin est)
  Log Kaw used:  -12.952  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.952
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0257
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1502  (months      )
   Biowin4 (Primary Survey Model) :   3.0372  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1501
   Biowin6 (MITI Non-Linear Model):   0.0028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5004
 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):  4.63E-007 Pa (3.47E-009 mm Hg)
  Log Koa (Koawin est  ): 14.952
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.48 
       Octanol/air (Koa) model:  220 
   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 = 387.6978 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.864 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   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    :  3.638E+005
      Log Koc:  5.561 

 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 = 0.838 (BCF = 6.886)
       log Kow used: 2.00 (estimated)

 Volatilization from Water:
    Henry LC:  2.73E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.043E+011  hours   (1.685E+010 days)
    Half-Life from Model Lake : 4.411E+012  hours   (1.838E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.15  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       7.62e-006       0.644        1000       
   Water     23.2            1.44e+003    1000       
   Soil      76.8            2.88e+003    1000       
   Sediment  0.0915          1.3e+004     0          
     Persistence Time: 1.89e+003 hr

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