ChemSpider 2D Image | 1-(4-Chloro-phenyl)-5-(4-methoxy-benzyl)-3-[1,2,4]triazol-4-yl-[1,3,5]triazinan-2-one | C19H19ClN6O2

1-(4-Chloro-phenyl)-5-(4-methoxy-benzyl)-3-[1,2,4]triazol-4-yl-[1,3,5]triazinan-2-one

  • Molecular FormulaC19H19ClN6O2
  • Average mass398.846 Da
  • Monoisotopic mass398.125793 Da
  • ChemSpider ID1532575

More details:

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

1-(4-Chlorophenyl)-5-(4-methoxybenzyl)-3-(4H-1,2,4-triazol-4-yl)-1,3,5-triazinan-2-one [ACD/IUPAC Name]
1-(4-Chlorophényl)-5-(4-méthoxybenzyl)-3-(4H-1,2,4-triazol-4-yl)-1,3,5-triazinan-2-one [French] [ACD/IUPAC Name]
1-(4-Chloro-phenyl)-5-(4-methoxy-benzyl)-3-[1,2,4]triazol-4-yl-[1,3,5]triazinan-2-one
1-(4-Chlorphenyl)-5-(4-methoxybenzyl)-3-(4H-1,2,4-triazol-4-yl)-1,3,5-triazinan-2-on [German] [ACD/IUPAC Name]
1,3,5-Triazin-2(1H)-one, 1-(4-chlorophenyl)tetrahydro-5-[(4-methoxyphenyl)methyl]-3-(4H-1,2,4-triazol-4-yl)- [ACD/Index Name]
1-(4-chlorophenyl)-5-[(4-methoxyphenyl)methyl]-3-(1,2,4-triazol-4-yl)-1,3,5-triazinan-2-one
3-(4-chlorophenyl)-5-[(4-methoxyphenyl)methyl]-1-(1,2,4-triazol-4-yl)-1,3,5-triazaperhydroin-2-one
727997-40-2 [RN]
AC1M0NX0
AGN-PC-0KBBOW
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3816/0162013 [DBID]
MLS000559182 [DBID]
SMR000149498 [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: 567.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.2±3.0 kJ/mol
    Flash Point: 297.1±32.9 °C
    Index of Refraction: 1.674
    Molar Refractivity: 108.5±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.06
    ACD/LogD (pH 5.5): 1.61
    ACD/BCF (pH 5.5): 9.77
    ACD/KOC (pH 5.5): 177.79
    ACD/LogD (pH 7.4): 1.61
    ACD/BCF (pH 7.4): 9.78
    ACD/KOC (pH 7.4): 178.05
    Polar Surface Area: 67 Å2
    Polarizability: 43.0±0.5 10-24cm3
    Surface Tension: 56.0±7.0 dyne/cm
    Molar Volume: 289.1±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) =  1.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  536.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.02E-011  (Modified Grain method)
    Subcooled liquid VP: 3.21E-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):  161.9
       log Kow used: 1.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  391.14 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.18E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.548E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.50  (KowWin est)
  Log Kaw used:  -10.886  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.386
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3019
   Biowin2 (Non-Linear Model)     :   0.0095
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7982  (months      )
   Biowin4 (Primary Survey Model) :   2.8961  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2915
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7443
 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):  4.28E-007 Pa (3.21E-009 mm Hg)
  Log Koa (Koawin est  ): 12.386
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.01 
       Octanol/air (Koa) model:  0.597 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.979 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 176.6666 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.727 Hrs
   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    :  8.132E+004
      Log Koc:  4.910 

 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 = 0.458 (BCF = 2.869)
       log Kow used: 1.50 (estimated)

 Volatilization from Water:
    Henry LC:  3.18E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.677E+009  hours   (1.532E+008 days)
    Half-Life from Model Lake : 4.011E+010  hours   (1.671E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       0.00121         1.45         1000       
   Water     34.7            1.44e+003    1000       
   Soil      65.2            2.88e+003    1000       
   Sediment  0.0892          1.3e+004     0          
     Persistence Time: 1.48e+003 hr

    Click to predict properties on the Chemicalize site


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