ChemSpider 2D Image | 6-(4-Chlorobenzyl)-3-[(3,4-dimethylphenyl)amino]-1,2,4-triazin-5(2H)-one | C18H17ClN4O

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

  • Molecular FormulaC18H17ClN4O
  • Average mass340.807 Da
  • Monoisotopic mass340.109100 Da
  • ChemSpider ID1612401

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-[(3,4-dimethylphenyl)amino]- [ACD/Index Name]
1,2,4-triazin-5-ol, 6-[(4-chlorophenyl)methyl]-3-[(3,4-dimethylphenyl)amino]-
6-(4-Chlorbenzyl)-3-[(3,4-dimethylphenyl)amino]-1,2,4-triazin-5(2H)-on [German] [ACD/IUPAC Name]
6-(4-Chlorobenzyl)-3-[(3,4-dimethylphenyl)amino]-1,2,4-triazin-5(2H)-one [ACD/IUPAC Name]
6-(4-Chlorobenzyl)-3-[(3,4-diméthylphényl)amino]-1,2,4-triazin-5(2H)-one [French] [ACD/IUPAC Name]
3-[(3,4-dimethylphenyl)amino]-6-[(4-chlorophenyl)methyl]-1,2,4-triazin-5-ol
535982-25-3 [RN]
6-(4-chlorobenzyl)-3-[(3,4-dimethylphenyl)amino]-1,2,4-triazin-5(4H)-one
6-(4-chlorobenzyl)-3-[(3,4-dimethylphenyl)amino]-1,2,4-triazin-5-ol
6-[(4-chlorophenyl)methyl]-3-(3,4-dimethylanilino)-2H-1,2,4-triazin-5-one

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

ZINC02718963 [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: 482.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.7±3.0 kJ/mol
    Flash Point: 245.4±31.5 °C
    Index of Refraction: 1.651
    Molar Refractivity: 95.2±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.94
    ACD/LogD (pH 5.5): 3.29
    ACD/BCF (pH 5.5): 186.62
    ACD/KOC (pH 5.5): 1469.28
    ACD/LogD (pH 7.4): 3.28
    ACD/BCF (pH 7.4): 181.73
    ACD/KOC (pH 7.4): 1430.78
    Polar Surface Area: 66 Å2
    Polarizability: 37.7±0.5 10-24cm3
    Surface Tension: 47.4±7.0 dyne/cm
    Molar Volume: 260.5±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) =  4.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  612.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.07E-014  (Modified Grain method)
    Subcooled liquid VP: 3.47E-011 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):  1.336
       log Kow used: 4.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26.763 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.17E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.709E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.36  (KowWin est)
  Log Kaw used:  -11.533  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.893
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3331
   Biowin2 (Non-Linear Model)     :   0.0176
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8799  (months      )
   Biowin4 (Primary Survey Model) :   2.8767  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3686
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3773
 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):  4.63E-009 Pa (3.47E-011 mm Hg)
  Log Koa (Koawin est  ): 15.893
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  648 
       Octanol/air (Koa) model:  1.92E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 205.1006 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.626 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.212E+005
      Log Koc:  5.717 

 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 = 2.656 (BCF = 452.5)
       log Kow used: 4.36 (estimated)

 Volatilization from Water:
    Henry LC:  7.17E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.507E+010  hours   (6.281E+008 days)
    Half-Life from Model Lake : 1.645E+011  hours   (6.852E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              48.51  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    48.05  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       0.0102          1.25         1000       
   Water     9.31            1.44e+003    1000       
   Soil      84              2.88e+003    1000       
   Sediment  6.63            1.3e+004     0          
     Persistence Time: 2.48e+003 hr

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