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

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

  • Molecular FormulaC12H11N5O
  • Average mass241.249 Da
  • Monoisotopic mass241.096359 Da
  • ChemSpider ID4498501
  • Double-bond stereo - Double-bond stereo


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

2-Propenal, 3-phenyl-, 1-[2-(2,5-dihydro-5-oxo-1,2,4-triazin-3-yl)hydrazone], (1E,2E)- [ACD/Index Name]
2-Propenal, 3-phenyl-, 1-[2-(4,5-dihydro-5-oxo-1,2,4-triazin-3-yl)hydrazone], (1E,2E)-
2-propenal, 3-phenyl-, 2-(5-hydroxy-1,2,4-triazin-3-yl)hydrazone, (1E,2E)-
3-{(2E)-2-[(2E)-3-Phenyl-2-propen-1-yliden]hydrazino}-1,2,4-triazin-5(2H)-on [German] [ACD/IUPAC Name]
3-{(2E)-2-[(2E)-3-Phenyl-2-propen-1-ylidene]hydrazino}-1,2,4-triazin-5(2H)-one [ACD/IUPAC Name]
3-{(2E)-2-[(2E)-3-Phényl-2-propén-1-ylidène]hydrazino}-1,2,4-triazin-5(2H)-one [French] [ACD/IUPAC Name]
3-{(2E)-2-[(2E)-3-Phenylprop-2-en-1-ylidene]hydrazino}-1,2,4-triazin-5(4H)-one
3-{(2E)-2-[(2E)-3-Phenylprop-2-en-1-ylidene]hydrazino}-1,2,4-triazin-5-ol
3-[((1E,3E)-4-phenyl-1-azabuta-1,3-dienyl)amino]-4H-1,2,4-triazin-5-one
3-[(2E)-2-[(E)-3-phenylprop-2-enylidene]hydrazinyl]-2H-1,2,4-triazin-5-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0026625.P001 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 399.2±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.0±3.0 kJ/mol
Flash Point: 195.2±25.9 °C
Index of Refraction: 1.646
Molar Refractivity: 68.9±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.08
ACD/LogD (pH 5.5): 1.17
ACD/BCF (pH 5.5): 4.55
ACD/KOC (pH 5.5): 102.97
ACD/LogD (pH 7.4): 1.12
ACD/BCF (pH 7.4): 4.04
ACD/KOC (pH 7.4): 91.28
Polar Surface Area: 78 Å2
Polarizability: 27.3±0.5 10-24cm3
Surface Tension: 53.4±7.0 dyne/cm
Molar Volume: 189.6±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) =  0.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  531.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.02E-011  (Modified Grain method)
    Subcooled liquid VP: 4.46E-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):  1.462e+004
       log Kow used: 0.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.9912e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.11E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.557E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.30  (KowWin est)
  Log Kaw used:  -11.064  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.364
      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):  5.95E-007 Pa (4.46E-009 mm Hg)
  Log Koa (Koawin est  ): 11.364
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.04 
       Octanol/air (Koa) model:  0.0568 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.82 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 187.6282 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 195.2282 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.684 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.657 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): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.195E+005
      Log Koc:  5.077 

 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: 0.30 (estimated)

 Volatilization from Water:
    Henry LC:  2.11E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.31E+009  hours   (1.796E+008 days)
    Half-Life from Model Lake : 4.702E+010  hours   (1.959E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.000862        1.02         1000       
   Water     45.2            900          1000       
   Soil      54.7            1.8e+003     1000       
   Sediment  0.0885          8.1e+003     0          
     Persistence Time: 984 hr




                    

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