ChemSpider 2D Image | 5-Methyl-2,5-dihydro-3H-[1,2,4]triazino[5,6-b]indol-3-one | C10H8N4O

5-Methyl-2,5-dihydro-3H-[1,2,4]triazino[5,6-b]indol-3-one

  • Molecular FormulaC10H8N4O
  • Average mass200.197 Da
  • Monoisotopic mass200.069809 Da
  • ChemSpider ID679159

More details:

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

3H-1,2,4-Triazino[5,6-b]indol-3-one, 2,5-dihydro-5-methyl- [ACD/Index Name]
5-Methyl-2,5-dihydro-3H-[1,2,4]triazino[5,6-b]indol-3-on [German] [ACD/IUPAC Name]
5-Methyl-2,5-dihydro-3H-[1,2,4]triazino[5,6-b]indol-3-one [ACD/IUPAC Name]
5-Méthyl-2,5-dihydro-3H-[1,2,4]triazino[5,6-b]indol-3-one [French] [ACD/IUPAC Name]
2,5-DIHYDRO-5-METHYL-3H-1,2,4-TRIAZINO[5,6-B]INDOL-3-ONE
4029-93-0 [RN]
5-methyl-2H,3H,5H-[1,2,4]triazino[5,6-b]indol-3-one
5-methyl-2H-[1,2,4]triazino[5,6-b]indol-3-one
9-Methyl-3,9-dihydro-1,3,4,9-tetraaza-fluoren-2-one
9-Methyl-9H-1,3,4,9-tetraaza-fluoren-2-ol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01579486 [DBID]
ZINC00267096 [DBID]
ZINC01509598 [DBID]
ZINC05014222 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.789
    Molar Refractivity: 54.8±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: -0.17
    ACD/LogD (pH 5.5): 0.14
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 19.97
    ACD/LogD (pH 7.4): -1.22
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 57 Å2
    Polarizability: 21.7±0.5 10-24cm3
    Surface Tension: 65.2±7.0 dyne/cm
    Molar Volume: 129.4±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) =  1.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  413.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.15E-007  (Modified Grain method)
    Subcooled liquid VP: 3.85E-006 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):  4091
       log Kow used: 1.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7425.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.405E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.20  (KowWin est)
  Log Kaw used:  -8.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.520
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6522
   Biowin2 (Non-Linear Model)     :   0.5414
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7568  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5589  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1498
   Biowin6 (MITI Non-Linear Model):   0.0599
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3748
 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):  0.000513 Pa (3.85E-006 mm Hg)
  Log Koa (Koawin est  ): 9.520
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00584 
       Octanol/air (Koa) model:  0.000813 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.174 
       Mackay model           :  0.319 
       Octanol/air (Koa) model:  0.0611 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 178.0815 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.721 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.246 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2911
      Log Koc:  3.464 

 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 = 0.227 (BCF = 1.687)
       log Kow used: 1.20 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.08E+006  hours   (2.95E+005 days)
    Half-Life from Model Lake : 7.724E+007  hours   (3.218E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       0.0032          1.44         1000       
   Water     32.9            360          1000       
   Soil      67.1            720          1000       
   Sediment  0.0691          3.24e+003    0          
     Persistence Time: 616 hr

    Click to predict properties on the Chemicalize site


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