ChemSpider 2D Image | 3-(Ethylsulfanyl)-5H-[1,2,4]triazino[5,6-b]indole | C11H10N4S

3-(Ethylsulfanyl)-5H-[1,2,4]triazino[5,6-b]indole

  • Molecular FormulaC11H10N4S
  • Average mass230.289 Da
  • Monoisotopic mass230.062622 Da
  • ChemSpider ID4448365

More details:

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

3-(Ethylsulfanyl)-5H-[1,2,4]triazino[5,6-b]indol [German] [ACD/IUPAC Name]
3-(Ethylsulfanyl)-5H-[1,2,4]triazino[5,6-b]indole [ACD/IUPAC Name]
3-(Éthylsulfanyl)-5H-[1,2,4]triazino[5,6-b]indole [French] [ACD/IUPAC Name]
5H-1,2,4-Triazino[5,6-b]indole, 3-(ethylthio)- [ACD/Index Name]
2-Ethylsulfanyl-9H-1,3,4,9-tetraaza-fluorene
3-(ethylthio)-5H-[1,2,4]triazino[5,6-b]indole
3-ethylsulfanyl-5H-[1,2,4]triazino[5,6-b]indole
3-ethylthio-1,2,4-triazino[5,6-b]indole
4029-80-5 [RN]
MFCD00448506

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

A0810/0037909 [DBID]
AIDS077520 [DBID]
AIDS-077520 [DBID]
ChemDiv1_027342 [DBID]
ZINC00050519 [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: 483.1±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 72.0±3.0 kJ/mol
    Flash Point: 246.0±26.5 °C
    Index of Refraction: 1.750
    Molar Refractivity: 66.5±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.43
    ACD/LogD (pH 5.5): 2.77
    ACD/BCF (pH 5.5): 74.59
    ACD/KOC (pH 5.5): 760.71
    ACD/LogD (pH 7.4): 2.77
    ACD/BCF (pH 7.4): 75.02
    ACD/KOC (pH 7.4): 765.15
    Polar Surface Area: 80 Å2
    Polarizability: 26.3±0.5 10-24cm3
    Surface Tension: 84.0±5.0 dyne/cm
    Molar Volume: 163.2±5.0 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) =  1.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  439.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.97E-008  (Modified Grain method)
    Subcooled liquid VP: 9.04E-007 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):  70.37
       log Kow used: 1.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  547.12 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.87E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.483E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.78  (KowWin est)
  Log Kaw used:  -8.931  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.711
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6379
   Biowin2 (Non-Linear Model)     :   0.4350
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6903  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5155  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1097
   Biowin6 (MITI Non-Linear Model):   0.0394
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4008
 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):  0.000121 Pa (9.04E-007 mm Hg)
  Log Koa (Koawin est  ): 10.711
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0249 
       Octanol/air (Koa) model:  0.0126 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.473 
       Mackay model           :  0.666 
       Octanol/air (Koa) model:  0.502 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 207.4525 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.619 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.57 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.518E+004
      Log Koc:  4.814 

 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 = 0.674 (BCF = 4.726)
       log Kow used: 1.78 (estimated)

 Volatilization from Water:
    Henry LC:  2.87E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.096E+007  hours   (1.29E+006 days)
    Half-Life from Model Lake : 3.377E+008  hours   (1.407E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  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       0.000656        1.24         1000       
   Water     27.4            900          1000       
   Soil      72.6            1.8e+003     1000       
   Sediment  0.0843          8.1e+003     0          
     Persistence Time: 1.3e+003 hr

    Click to predict properties on the Chemicalize site


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