ChemSpider 2D Image | 4-Amino-3-anilino-6-methyl-1,2,4-triazin-5(4H)-one | C10H11N5O

4-Amino-3-anilino-6-methyl-1,2,4-triazin-5(4H)-one

  • Molecular FormulaC10H11N5O
  • Average mass217.227 Da
  • Monoisotopic mass217.096359 Da
  • ChemSpider ID644109

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

1,2,4-Triazin-5(4H)-one, 4-amino-6-methyl-3-(phenylamino)- [ACD/Index Name]
4-Amino-3-anilino-6-methyl-1,2,4-triazin-5(4H)-on [German] [ACD/IUPAC Name]
4-Amino-3-anilino-6-methyl-1,2,4-triazin-5(4H)-one [ACD/IUPAC Name]
4-Amino-3-anilino-6-méthyl-1,2,4-triazin-5(4H)-one [French] [ACD/IUPAC Name]
4-amino-3-anilino-6-methyl-1,2,4-triazin-5-one
4-Amino-3-anilino-6-methyl-4,5-dihydro-1,2,4-triazin-5-one
4-amino-6-methyl-3-(phenylamino)-1,2,4-triazin-5(4H)-one
4-amino-6-methyl-3-(phenylamino)-1,2,4-triazin-5-one
4-amino-6-methyl-3-(phenylamino)-4,5-dihydro-1,2,4-triazin-5-one
4-amino-6-methyl-5-oxo-3-phenylamino-4,5-dihydro-1,2,4-triazine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-826/30392005 [DBID]
MLS000325067 [DBID]
SMR000163056 [DBID]
ZINC00163654 [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: 354.1±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.9±3.0 kJ/mol
    Flash Point: 167.9±23.2 °C
    Index of Refraction: 1.691
    Molar Refractivity: 59.2±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.85
    ACD/LogD (pH 5.5): 1.17
    ACD/BCF (pH 5.5): 4.57
    ACD/KOC (pH 5.5): 103.32
    ACD/LogD (pH 7.4): 1.17
    ACD/BCF (pH 7.4): 4.57
    ACD/KOC (pH 7.4): 103.32
    Polar Surface Area: 83 Å2
    Polarizability: 23.5±0.5 10-24cm3
    Surface Tension: 59.4±7.0 dyne/cm
    Molar Volume: 154.7±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) =  1.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  404.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.15E-007  (Modified Grain method)
    Subcooled liquid VP: 6.44E-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):  1994
       log Kow used: 1.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.0264e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.11E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.082E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.47  (KowWin est)
  Log Kaw used:  -12.775  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.245
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5385
   Biowin2 (Non-Linear Model)     :   0.4542
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6062  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4308  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4233
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2197
 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):  0.000859 Pa (6.44E-006 mm Hg)
  Log Koa (Koawin est  ): 14.245
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00349 
       Octanol/air (Koa) model:  43.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.112 
       Mackay model           :  0.218 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.1884 E-12 cm3/molecule-sec
      Half-Life =     0.184 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.206 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.165 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  743.5
      Log Koc:  2.871 

 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 = 0.429 (BCF = 2.683)
       log Kow used: 1.47 (estimated)

 Volatilization from Water:
    Henry LC:  4.11E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   2.1E+011  hours   (8.748E+009 days)
    Half-Life from Model Lake :  2.29E+012  hours   (9.544E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       5.52e-008       4.41         1000       
   Water     33.5            900          1000       
   Soil      66.5            1.8e+003     1000       
   Sediment  0.0832          8.1e+003     0          
     Persistence Time: 1.18e+003 hr

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