ChemSpider 2D Image | 6-Methyl-3-{(2E)-2-[(2E)-2-methyl-3-phenylprop-2-en-1-ylidene]hydrazino}-1,2,4-triazin-5-ol | C14H15N5O

6-Methyl-3-{(2E)-2-[(2E)-2-methyl-3-phenylprop-2-en-1-ylidene]hydrazino}-1,2,4-triazin-5-ol

  • Molecular FormulaC14H15N5O
  • Average mass269.302 Da
  • Monoisotopic mass269.127655 Da
  • ChemSpider ID4492669

  • Double-bond stereo - Double-bond stereo

More details:

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

2-Propenal, 2-methyl-3-phenyl-, 1-[2-(2,5-dihydro-6-methyl-5-oxo-1,2,4-triazin-3-yl)hydrazone], (1E,2E)- [ACD/Index Name]
2-Propenal, 2-methyl-3-phenyl-, 1-[2-(4,5-dihydro-6-methyl-5-oxo-1,2,4-triazin-3-yl)hydrazone], (1E,2E)-
2-propenal, 2-methyl-3-phenyl-, 2-(5-hydroxy-6-methyl-1,2,4-triazin-3-yl)hydrazone, (1E,2E)- [ACD/Index Name]
6-Methyl-3-{(2E)-2-[(2E)-2-methyl-3-phenyl-2-propen-1-yliden]hydrazino}-1,2,4-triazin-5(2H)-on [German] [ACD/IUPAC Name]
6-Methyl-3-{(2E)-2-[(2E)-2-methyl-3-phenyl-2-propen-1-ylidene]hydrazino}-1,2,4-triazin-5(2H)-one [ACD/IUPAC Name]
6-Méthyl-3-{(2E)-2-[(2E)-2-méthyl-3-phényl-2-propén-1-ylidène]hydrazino}-1,2,4-triazin-5(2H)-one [French] [ACD/IUPAC Name]
6-Methyl-3-{(2E)-2-[(2E)-2-methyl-3-phenylprop-2-en-1-ylidene]hydrazino}-1,2,4-triazin-5(4H)-one
6-Methyl-3-{(2E)-2-[(2E)-2-methyl-3-phenylprop-2-en-1-ylidene]hydrazino}-1,2,4-triazin-5-ol
2-methyl-3-phenylacrylaldehyde (6-methyl-5-oxo-4,5-dihydro-1,2,4-triazin-3-yl)hydrazone
3-[((1E,3E)-3-methyl-4-phenyl-1-azabuta-1,3-dienyl)amino]-6-methyl-4H-1,2,4-tr iazin-5-one
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 409.8±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.2±3.0 kJ/mol
    Flash Point: 201.7±26.8 °C
    Index of Refraction: 1.624
    Molar Refractivity: 77.7±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.52
    ACD/LogD (pH 5.5): 1.63
    ACD/BCF (pH 5.5): 10.18
    ACD/KOC (pH 5.5): 183.21
    ACD/LogD (pH 7.4): 1.59
    ACD/BCF (pH 7.4): 9.36
    ACD/KOC (pH 7.4): 168.38
    Polar Surface Area: 78 Å2
    Polarizability: 30.8±0.5 10-24cm3
    Surface Tension: 46.5±7.0 dyne/cm
    Molar Volume: 220.1±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) =  2.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  550.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.67E-012  (Modified Grain method)
    Subcooled liquid VP: 1.45E-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):  356.4
       log Kow used: 2.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  60915 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.40E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.626E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.01  (KowWin est)
  Log Kaw used:  -10.745  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.755
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7474
   Biowin2 (Non-Linear Model)     :   0.7278
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6260  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4641  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0916
   Biowin6 (MITI Non-Linear Model):   0.0092
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1786
 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):  1.93E-007 Pa (1.45E-009 mm Hg)
  Log Koa (Koawin est  ): 12.755
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  15.5 
       Octanol/air (Koa) model:  1.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 217.3396 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.591 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   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    :  3.199E+005
      Log Koc:  5.505 

 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 = 0.845 (BCF = 7.002)
       log Kow used: 2.01 (estimated)

 Volatilization from Water:
    Henry LC:  4.4E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.184E+009  hours   (9.099E+007 days)
    Half-Life from Model Lake : 2.382E+010  hours   (9.926E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.16  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       0.00314         0.246        1000       
   Water     24.5            900          1000       
   Soil      75.4            1.8e+003     1000       
   Sediment  0.0956          8.1e+003     0          
     Persistence Time: 1.23e+003 hr

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