ChemSpider 2D Image | 3-{[2-(3,4-Dimethoxyphenyl)ethyl]amino}-6-methyl-1,2,4-triazin-5(2H)-one | C14H18N4O3

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

  • Molecular FormulaC14H18N4O3
  • Average mass290.318 Da
  • Monoisotopic mass290.137878 Da
  • ChemSpider ID635913

More details:

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

1,2,4-Triazin-5(2H)-one, 3-[[2-(3,4-dimethoxyphenyl)ethyl]amino]-6-methyl- [ACD/Index Name]
1,2,4-triazin-5(4H)-one, 3-[[2-(3,4-dimethoxyphenyl)ethyl]amino]-6-methyl-
3-{[2-(3,4-Dimethoxyphenyl)ethyl]amino}-6-methyl-1,2,4-triazin-5(2H)-on [German] [ACD/IUPAC Name]
3-{[2-(3,4-Dimethoxyphenyl)ethyl]amino}-6-methyl-1,2,4-triazin-5(2H)-one [ACD/IUPAC Name]
3-{[2-(3,4-Diméthoxyphényl)éthyl]amino}-6-méthyl-1,2,4-triazin-5(2H)-one [French] [ACD/IUPAC Name]
3-{[2-(3,4-Dimethoxyphenyl)ethyl]amino}-6-methyl-1,2,4-triazin-5(4H)-one
3-[2-(3,4-Dimethoxy-phenyl)-ethylamino]-6-methyl-[1,2,4]triazin-5-ol
3-[2-(3,4-dimethoxyphenyl)ethylamino]-6-methyl-2H-1,2,4-triazin-5-one
3-[2-(3,4-Dimethoxy-phenyl)-ethylamino]-6-methyl-4H-[1,2,4]triazin-5-one
3-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-6-methyl-4,5-dihydro-1,2,4-triazin-5-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03309186 [DBID]
MLS000124066 [DBID]
SMR000124575 [DBID]
ZINC00138347 [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: 424.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.9±3.0 kJ/mol
    Flash Point: 210.4±31.5 °C
    Index of Refraction: 1.595
    Molar Refractivity: 77.3±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: -0.17
    ACD/LogD (pH 5.5): 0.61
    ACD/BCF (pH 5.5): 1.71
    ACD/KOC (pH 5.5): 51.01
    ACD/LogD (pH 7.4): 0.61
    ACD/BCF (pH 7.4): 1.69
    ACD/KOC (pH 7.4): 50.62
    Polar Surface Area: 84 Å2
    Polarizability: 30.6±0.5 10-24cm3
    Surface Tension: 44.0±7.0 dyne/cm
    Molar Volume: 227.5±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) =  0.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  556.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.66E-012  (Modified Grain method)
    Subcooled liquid VP: 9.62E-010 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):  2120
       log Kow used: 0.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  46509 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.47E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.397E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.96  (KowWin est)
  Log Kaw used:  -13.221  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.181
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9278
   Biowin2 (Non-Linear Model)     :   0.9813
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3665  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5146  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2585
   Biowin6 (MITI Non-Linear Model):   0.0768
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5713
 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):  1.28E-007 Pa (9.62E-010 mm Hg)
  Log Koa (Koawin est  ): 14.181
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  23.4 
       Octanol/air (Koa) model:  37.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 186.2435 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.689 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.256E+004
      Log Koc:  4.353 

 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: 0.96 (estimated)

 Volatilization from Water:
    Henry LC:  1.47E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.786E+011  hours   (2.828E+010 days)
    Half-Life from Model Lake : 7.403E+012  hours   (3.085E+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       2.81e-005       1.38         1000       
   Water     41.1            900          1000       
   Soil      58.8            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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