ChemSpider 2D Image | 4-[(E)-(2-Chlorobenzylidene)amino]-3-methyl-6-phenyl-1,2,4-triazin-5(4H)-one | C17H13ClN4O

4-[(E)-(2-Chlorobenzylidene)amino]-3-methyl-6-phenyl-1,2,4-triazin-5(4H)-one

  • Molecular FormulaC17H13ClN4O
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5269424

  • Double-bond stereo - Double-bond stereo

More details:

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

1,2,4-Triazin-5(4H)-one, 4-[[(1E)-(2-chlorophenyl)methylene]amino]-3-methyl-6-phenyl- [ACD/Index Name]
4-[(E)-(2-Chlorbenzyliden)amino]-3-methyl-6-phenyl-1,2,4-triazin-5(4H)-on [German] [ACD/IUPAC Name]
4-[(E)-(2-Chlorobenzylidene)amino]-3-methyl-6-phenyl-1,2,4-triazin-5(4H)-one [ACD/IUPAC Name]
4-[(E)-(2-Chlorobenzylidène)amino]-3-méthyl-6-phényl-1,2,4-triazin-5(4H)-one [French] [ACD/IUPAC Name]
4-{[(E)-(2-Chlorophenyl)methylene]amino}-3-methyl-6-phenyl-1,2,4-triazin-5(4H)-one
4-[(1E)-2-(2-chlorophenyl)-1-azavinyl]-3-methyl-6-phenyl-1,2,4-triazin-5-one
4-[(2-Chloro-benzylidene)-amino]-3-methyl-6-phenyl-4H-[1,2,4]triazin-5-one
4-{[(E)-(2-chlorophenyl)methylidene]amino}-3-methyl-6-phenyl-1,2,4-triazin-5(4H)-one

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

A2904/0122350 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

No predicted properties have been calculated for this compound.

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.03E-010  (Modified Grain method)
    Subcooled liquid VP: 7.22E-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):  0.5783
       log Kow used: 4.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.2506 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.24E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.673E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.90  (KowWin est)
  Log Kaw used:  -8.038  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.938
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5386
   Biowin2 (Non-Linear Model)     :   0.1395
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2969  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2187  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1833
   Biowin6 (MITI Non-Linear Model):   0.0033
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2534
 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):  9.63E-006 Pa (7.22E-008 mm Hg)
  Log Koa (Koawin est  ): 12.938
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.312 
       Octanol/air (Koa) model:  2.13 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.918 
       Mackay model           :  0.961 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.0536 E-12 cm3/molecule-sec
      Half-Life =     0.464 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.568 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.94 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.212E+005
      Log Koc:  5.624 

 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 = 3.070 (BCF = 1174)
       log Kow used: 4.90 (estimated)

 Volatilization from Water:
    Henry LC:  2.24E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.71E+006  hours   (1.963E+005 days)
    Half-Life from Model Lake : 5.139E+007  hours   (2.141E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              74.28  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    73.63  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       0.0221          11.1         1000       
   Water     8.86            900          1000       
   Soil      74.8            1.8e+003     1000       
   Sediment  16.3            8.1e+003     0          
     Persistence Time: 2.09e+003 hr

Click to predict properties on the Chemicalize site


Advertisement