ChemSpider 2D Image | 6-(4-Chlorobenzyl)-3-[(2-methoxyethyl)amino]-1,2,4-triazin-5(2H)-one | C13H15ClN4O2

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

  • Molecular FormulaC13H15ClN4O2
  • Average mass294.737 Da
  • Monoisotopic mass294.088348 Da
  • ChemSpider ID6336848

More details:

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

1,2,4-Triazin-5(2H)-one, 6-[(4-chlorophenyl)methyl]-3-[(2-methoxyethyl)amino]- [ACD/Index Name]
6-(4-Chlorbenzyl)-3-[(2-methoxyethyl)amino]-1,2,4-triazin-5(2H)-on [German] [ACD/IUPAC Name]
6-(4-Chlorobenzyl)-3-[(2-methoxyethyl)amino]-1,2,4-triazin-5(2H)-one [ACD/IUPAC Name]
6-(4-Chlorobenzyl)-3-[(2-méthoxyéthyl)amino]-1,2,4-triazin-5(2H)-one [French] [ACD/IUPAC Name]
6-(4-Chloro-benzyl)-3-(2-methoxy-ethylamino)-[1,2,4]triazin-5-ol
6-[(4-chlorophenyl)methyl]-3-(2-methoxyethylamino)-2H-1,2,4-triazin-5-one
898796-61-7 [RN]

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

ZINC06664650 [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: 418.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.2±3.0 kJ/mol
    Flash Point: 207.1±31.5 °C
    Index of Refraction: 1.624
    Molar Refractivity: 76.2±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 0.28
    ACD/LogD (pH 5.5): 1.13
    ACD/BCF (pH 5.5): 4.22
    ACD/KOC (pH 5.5): 97.59
    ACD/LogD (pH 7.4): 1.12
    ACD/BCF (pH 7.4): 4.15
    ACD/KOC (pH 7.4): 95.81
    Polar Surface Area: 75 Å2
    Polarizability: 30.2±0.5 10-24cm3
    Surface Tension: 49.2±7.0 dyne/cm
    Molar Volume: 216.0±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) =  1.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  552.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.67E-012  (Modified Grain method)
    Subcooled liquid VP: 1.29E-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):  1261
       log Kow used: 1.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.369e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.64E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.051E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.19  (KowWin est)
  Log Kaw used:  -12.827  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.017
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1321
   Biowin2 (Non-Linear Model)     :   0.0024
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2577  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1789  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0807
   Biowin6 (MITI Non-Linear Model):   0.0062
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3545
 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):  1.72E-007 Pa (1.29E-009 mm Hg)
  Log Koa (Koawin est  ): 14.017
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  17.4 
       Octanol/air (Koa) model:  25.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 169.5528 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.757 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    :  1.37E+004
      Log Koc:  4.137 

 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 = 0.219 (BCF = 1.655)
       log Kow used: 1.19 (estimated)

 Volatilization from Water:
    Henry LC:  3.64E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.761E+011  hours   (1.151E+010 days)
    Half-Life from Model Lake : 3.012E+012  hours   (1.255E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       4.91e-005       1.51         1000       
   Water     38.2            900          1000       
   Soil      61.7            1.8e+003     1000       
   Sediment  0.0847          8.1e+003     0          
     Persistence Time: 1.09e+003 hr

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