ChemSpider 2D Image | 5-{(2E)-2-[(2E)-3-Phenylprop-2-en-1-ylidene]hydrazino}-1,2,4-triazin-3-ol | C12H11N5O

5-{(2E)-2-[(2E)-3-Phenylprop-2-en-1-ylidene]hydrazino}-1,2,4-triazin-3-ol

  • Molecular FormulaC12H11N5O
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5259714

  • Double-bond stereo - Double-bond stereo

More details:

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

2-Propenal, 3-phenyl-, 1-[2-(2,3-dihydro-3-oxo-1,2,4-triazin-5-yl)hydrazone], (1E,2E)- [ACD/Index Name]
5-{(2E)-2-[(2E)-3-Phenyl-2-propen-1-yliden]hydrazino}-1,2,4-triazin-3(2H)-on [German] [ACD/IUPAC Name]
5-{(2E)-2-[(2E)-3-Phenyl-2-propen-1-ylidene]hydrazino}-1,2,4-triazin-3(2H)-one [ACD/IUPAC Name]
5-{(2E)-2-[(2E)-3-Phényl-2-propén-1-ylidène]hydrazino}-1,2,4-triazin-3(2H)-one [French] [ACD/IUPAC Name]
5-{(2E)-2-[(2E)-3-Phenylprop-2-en-1-ylidene]hydrazino}-1,2,4-triazin-3(2H)-one
5-{(2E)-2-[(2E)-3-Phenylprop-2-en-1-ylidene]hydrazino}-1,2,4-triazin-3-ol
307506-14-5 [RN]
5-((E)-2-((E)-3-phenylallylidene)hydrazinyl)-1,2,4-triazin-3(2H)-one
5-[((1E,3E)-4-phenyl-1-azabuta-1,3-dienyl)amino]-2H-1,2,4-triazin-3-one
5-[(2E)-2-[(E)-3-phenylprop-2-enylidene]hydrazinyl]-2H-1,2,4-triazin-3-one
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    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) =  0.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  463.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.72E-009  (Modified Grain method)
    Subcooled liquid VP: 2.31E-007 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):  4193
       log Kow used: 0.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  40116 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.46E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.816E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.94  (KowWin est)
  Log Kaw used:  -9.739  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.679
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7608
   Biowin2 (Non-Linear Model)     :   0.7993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6880  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5046  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0096
   Biowin6 (MITI Non-Linear Model):   0.0178
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3037
 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):  3.08E-005 Pa (2.31E-007 mm Hg)
  Log Koa (Koawin est  ): 10.679
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0974 
       Octanol/air (Koa) model:  0.0117 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.779 
       Mackay model           :  0.886 
       Octanol/air (Koa) model:  0.484 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 126.5594 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 134.1594 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.014 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.957 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.825000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.832 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.59E+005
      Log Koc:  5.201 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.94 (estimated)

 Volatilization from Water:
    Henry LC:  4.46E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.039E+008  hours   (8.496E+006 days)
    Half-Life from Model Lake : 2.224E+009  hours   (9.268E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.000347        1.35         1000       
   Water     41.3            900          1000       
   Soil      58.6            1.8e+003     1000       
   Sediment  0.0862          8.1e+003     0          
     Persistence Time: 1.04e+003 hr

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