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Search term: MF = 'C_{12}H_{14}N_{6}O'
ChemSpider 2D Image | 3-{(2E)-2-[4-(Dimethylamino)benzylidene]hydrazino}-1,2,4-triazin-5-ol | C12H14N6O

3-{(2E)-2-[4-(Dimethylamino)benzylidene]hydrazino}-1,2,4-triazin-5-ol

  • Molecular FormulaC12H14N6O
  • Average mass258.279 Da
  • Monoisotopic mass258.122894 Da
  • ChemSpider ID7841249

  • Double-bond stereo - Double-bond stereo

More details:

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

3-{(2E)-2-[4-(Dimethylamino)benzyliden]hydrazino}-1,2,4-triazin-5(2H)-on [German] [ACD/IUPAC Name]
3-{(2E)-2-[4-(Dimethylamino)benzylidene]hydrazino}-1,2,4-triazin-5(2H)-one [ACD/IUPAC Name]
3-{(2E)-2-[4-(Diméthylamino)benzylidène]hydrazino}-1,2,4-triazin-5(2H)-one [French] [ACD/IUPAC Name]
3-{(2E)-2-[4-(Dimethylamino)benzylidene]hydrazino}-1,2,4-triazin-5(4H)-one
3-{(2E)-2-[4-(Dimethylamino)benzylidene]hydrazino}-1,2,4-triazin-5-ol
Benzaldehyde, 4-(dimethylamino)-, 1-[2-(2,5-dihydro-5-oxo-1,2,4-triazin-3-yl)hydrazone] [ACD/Index Name]
Benzaldehyde, 4-(dimethylamino)-, 1-[2-(4,5-dihydro-5-oxo-1,2,4-triazin-3-yl)hydrazone]
benzaldehyde, 4-(dimethylamino)-, 2-(5-hydroxy-1,2,4-triazin-3-yl)hydrazone
290835-47-1 [RN]
3-({(1E)-2-[4-(dimethylamino)phenyl]-1-azavinyl}amino)-4H-1,2,4-triazin-5-one
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 412.9±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.6±3.0 kJ/mol
    Flash Point: 203.5±29.3 °C
    Index of Refraction: 1.650
    Molar Refractivity: 72.5±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.27
    ACD/LogD (pH 5.5): 0.61
    ACD/BCF (pH 5.5): 1.69
    ACD/KOC (pH 5.5): 50.17
    ACD/LogD (pH 7.4): 0.56
    ACD/BCF (pH 7.4): 1.51
    ACD/KOC (pH 7.4): 45.03
    Polar Surface Area: 81 Å2
    Polarizability: 28.7±0.5 10-24cm3
    Surface Tension: 51.2±7.0 dyne/cm
    Molar Volume: 198.7±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) =  -0.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  538.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.74E-011  (Modified Grain method)
    Subcooled liquid VP: 2.83E-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):  3.75e+004
       log Kow used: -0.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.61E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.577E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.29  (KowWin est)
  Log Kaw used:  -12.725  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.435
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4193
   Biowin2 (Non-Linear Model)     :   0.0531
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3736  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1871  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1047
   Biowin6 (MITI Non-Linear Model):   0.0060
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7071
 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):  3.77E-007 Pa (2.83E-009 mm Hg)
  Log Koa (Koawin est  ): 12.435
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.95 
       Octanol/air (Koa) model:  0.668 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.982 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 331.9246 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.201 Min
   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    :  1.636E+004
      Log Koc:  4.214 

 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: -0.29 (estimated)

 Volatilization from Water:
    Henry LC:  4.61E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.041E+011  hours   (8.504E+009 days)
    Half-Life from Model Lake : 2.227E+012  hours   (9.278E+010 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       3.08e-005       0.773        1000       
   Water     46.1            900          1000       
   Soil      53.8            1.8e+003     1000       
   Sediment  0.0889          8.1e+003     0          
     Persistence Time: 977 hr

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