ChemSpider 2D Image | 3-(1,3-benzodioxol-5-ylamino)-6-methyl-1,2,4-triazin-5-ol | C11H10N4O3

3-(1,3-benzodioxol-5-ylamino)-6-methyl-1,2,4-triazin-5-ol

  • Molecular FormulaC11H10N4O3
  • Average mass246.222 Da
  • Monoisotopic mass246.075287 Da
  • ChemSpider ID614149

More details:

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

1,2,4-Triazin-5(2H)-one, 3-(1,3-benzodioxol-5-ylamino)-6-methyl- [ACD/Index Name]
1,2,4-Triazin-5(4H)-one, 3-(1,3-benzodioxol-5-ylamino)-6-methyl-
1,2,4-triazin-5-ol, 3-(1,3-benzodioxol-5-ylamino)-6-methyl-
3-(1,3-Benzodioxol-5-ylamino)-6-methyl-1,2,4-triazin-5(2H)-on [German] [ACD/IUPAC Name]
3-(1,3-Benzodioxol-5-ylamino)-6-methyl-1,2,4-triazin-5(2H)-one [ACD/IUPAC Name]
3-(1,3-Benzodioxol-5-ylamino)-6-méthyl-1,2,4-triazin-5(2H)-one [French] [ACD/IUPAC Name]
3-(1,3-Benzodioxol-5-ylamino)-6-methyl-1,2,4-triazin-5(4H)-one
3-(1,3-benzodioxol-5-ylamino)-6-methyl-1,2,4-triazin-5-ol
3-(1,3-benzodioxol-5-ylamino)-6-methyl-2H-1,2,4-triazin-5-one
3-(2H-benzo[3,4-d]1,3-dioxolan-5-ylamino)-6-methyl-2H-1,2,4-triazin-5-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3233/0137247 [DBID]
BAS 04199656 [DBID]
ChemDiv2_004407 [DBID]
EU-0046809 [DBID]
ZINC00088359 [DBID]
ZINC05129411 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 371.7±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.9±3.0 kJ/mol
    Flash Point: 178.6±30.7 °C
    Index of Refraction: 1.736
    Molar Refractivity: 61.3±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: -0.14
    ACD/LogD (pH 5.5): 0.24
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 32.17
    ACD/LogD (pH 7.4): 0.23
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 31.52
    Polar Surface Area: 84 Å2
    Polarizability: 24.3±0.5 10-24cm3
    Surface Tension: 63.4±7.0 dyne/cm
    Molar Volume: 152.4±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) =  0.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  532.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.65E-011  (Modified Grain method)
    Subcooled liquid VP: 4E-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):  3663
       log Kow used: 0.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23733 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.344E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.97  (KowWin est)
  Log Kaw used:  -13.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.302
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6604
   Biowin2 (Non-Linear Model)     :   0.8911
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4039  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5384  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2572
   Biowin6 (MITI Non-Linear Model):   0.0726
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4284
 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):  5.33E-007 Pa (4E-009 mm Hg)
  Log Koa (Koawin est  ): 14.302
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.63 
       Octanol/air (Koa) model:  49.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 265.7182 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.982 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  888.4
      Log Koc:  2.949 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.97 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.059E+011  hours   (3.358E+010 days)
    Half-Life from Model Lake : 8.792E+012  hours   (3.663E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       4.96e-006       0.966        1000       
   Water     41              900          1000       
   Soil      58.9            1.8e+003     1000       
   Sediment  0.086           8.1e+003     0          
     Persistence Time: 1.05e+003 hr

    Click to predict properties on the Chemicalize site


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