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

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

  • Molecular FormulaC14H18N4O3
  • Average mass290.318 Da
  • Monoisotopic mass290.137878 Da
  • ChemSpider ID2069057

More details:






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

1,2,4-Triazin-3(2H)-one, 5-[[2-(3,4-dimethoxyphenyl)ethyl]amino]-6-methyl- [ACD/Index Name]
5-{[2-(3,4-Dimethoxyphenyl)ethyl]amino}-6-methyl-1,2,4-triazin-3(2H)-on [German] [ACD/IUPAC Name]
5-{[2-(3,4-Dimethoxyphenyl)ethyl]amino}-6-methyl-1,2,4-triazin-3(2H)-one [ACD/IUPAC Name]
5-{[2-(3,4-Diméthoxyphényl)éthyl]amino}-6-méthyl-1,2,4-triazin-3(2H)-one [French] [ACD/IUPAC Name]
347365-30-4 [RN]
5-[2-(3,4-dimethoxyphenyl)ethylamino]-6-methyl-2H-1,2,4-triazin-3-one
5-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-6-methyl-2H-1,2,4-triazin-3-one

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

MLS000111817 [DBID]
SMR000107736 [DBID]
ZINC00138510 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    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): 0.54
    ACD/BCF (pH 5.5): 1.51
    ACD/KOC (pH 5.5): 46.78
    ACD/LogD (pH 7.4): 0.54
    ACD/BCF (pH 7.4): 1.51
    ACD/KOC (pH 7.4): 46.78
    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) =  1.59
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  489.16  (Adapted Stein & Brown method)
        Melting Pt (deg C):  207.53  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  5.99E-010  (Modified Grain method)
        Subcooled liquid VP: 5.16E-008 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):  608.1
           log Kow used: 1.59 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  2334.8 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Hydrazines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.10E-014  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.763E-013 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.59  (KowWin est)
      Log Kaw used:  -11.897  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.487
          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):  6.88E-006 Pa (5.16E-008 mm Hg)
      Log Koa (Koawin est  ): 13.487
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.436 
           Octanol/air (Koa) model:  7.53 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.94 
           Mackay model           :  0.972 
           Octanol/air (Koa) model:  0.998 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 123.8804 E-12 cm3/molecule-sec
          Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.036 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.956 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  3.003E+004
          Log Koc:  4.478 
    
     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 = 0.527 (BCF = 3.369)
           log Kow used: 1.59 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.1E-014 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 3.218E+010  hours   (1.341E+009 days)
        Half-Life from Model Lake : 3.511E+011  hours   (1.463E+010 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.00  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.91  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       8.46e-006       2.07         1000       
       Water     31.1            900          1000       
       Soil      68.8            1.8e+003     1000       
       Sediment  0.083           8.1e+003     0          
         Persistence Time: 1.23e+003 hr
    
    
    
    
                        

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