ChemSpider 2D Image | 3-[(2,5-Dimethoxyphenyl)amino]-6-methyl-1,2,4-triazin-5(2H)-one | C12H14N4O3

3-[(2,5-Dimethoxyphenyl)amino]-6-methyl-1,2,4-triazin-5(2H)-one

  • Molecular FormulaC12H14N4O3
  • Average mass262.265 Da
  • Monoisotopic mass262.106598 Da
  • ChemSpider ID610662

More details:

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

1,2,4-Triazin-5(2H)-one, 3-[(2,5-dimethoxyphenyl)amino]-6-methyl- [ACD/Index Name]
1,2,4-triazin-5(4H)-one, 3-[(2,5-dimethoxyphenyl)amino]-6-methyl-
3-[(2,5-Dimethoxyphenyl)amino]-6-methyl-1,2,4-triazin-5(2H)-on [German] [ACD/IUPAC Name]
3-[(2,5-Dimethoxyphenyl)amino]-6-methyl-1,2,4-triazin-5(2H)-one [ACD/IUPAC Name]
3-[(2,5-Diméthoxyphényl)amino]-6-méthyl-1,2,4-triazin-5(2H)-one [French] [ACD/IUPAC Name]
3-[(2,5-Dimethoxyphenyl)amino]-6-methyl-1,2,4-triazin-5(4H)-one
3-((2,5-dimethoxyphenyl)amino)-6-methyl-1,2,4-triazin-5(4H)-one
3-(2,5-dimethoxyanilino)-6-methyl-2H-1,2,4-triazin-5-one
3-(2,5-Dimethoxy-phenylamino)-6-methyl-[1,2,4]triazin-5-ol
3-(2,5-Dimethoxy-phenylamino)-6-methyl-4H-[1,2,4]triazin-5-one
More...

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

BAS 03542727 [DBID]
EU-0045765 [DBID]
ZINC00080951 [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: 392.4±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.2±3.0 kJ/mol
    Flash Point: 191.1±30.7 °C
    Index of Refraction: 1.614
    Molar Refractivity: 68.0±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: -0.14
    ACD/LogD (pH 5.5): 0.57
    ACD/BCF (pH 5.5): 1.60
    ACD/KOC (pH 5.5): 48.73
    ACD/LogD (pH 7.4): 0.56
    ACD/BCF (pH 7.4): 1.56
    ACD/KOC (pH 7.4): 47.42
    Polar Surface Area: 84 Å2
    Polarizability: 27.0±0.5 10-24cm3
    Surface Tension: 46.0±7.0 dyne/cm
    Molar Volume: 195.3±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) =  1.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  533.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.48E-011  (Modified Grain method)
    Subcooled liquid VP: 3.79E-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):  2450
       log Kow used: 1.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  68648 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.44E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.493E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.07  (KowWin est)
  Log Kaw used:  -12.852  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.922
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6528
   Biowin2 (Non-Linear Model)     :   0.8669
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3684  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5152  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1905
   Biowin6 (MITI Non-Linear Model):   0.0389
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3893
 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):  5.05E-007 Pa (3.79E-009 mm Hg)
  Log Koa (Koawin est  ): 13.922
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.94 
       Octanol/air (Koa) model:  20.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 265.1896 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.040 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1475
      Log Koc:  3.169 

 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 = 0.126 (BCF = 1.337)
       log Kow used: 1.07 (estimated)

 Volatilization from Water:
    Henry LC:  3.44E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.756E+011  hours   (1.148E+010 days)
    Half-Life from Model Lake : 3.007E+012  hours   (1.253E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       1.56e-005       0.968        1000       
   Water     39.8            900          1000       
   Soil      60.1            1.8e+003     1000       
   Sediment  0.0854          8.1e+003     0          
     Persistence Time: 1.07e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement