ChemSpider 2D Image | 6-{(2E)-2-[(2E)-3-Phenyl-2-propen-1-ylidene]hydrazino}[1,2,4]triazolo[3,4-a]phthalazine | C18H14N6

6-{(2E)-2-[(2E)-3-Phenyl-2-propen-1-ylidene]hydrazino}[1,2,4]triazolo[3,4-a]phthalazine

  • Molecular FormulaC18H14N6
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5270274

  • Double-bond stereo - Double-bond stereo

More details:

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

2-Propenal, 3-phenyl-, 2-(1,2,4-triazolo[3,4-a]phthalazin-6-yl)hydrazone, (1E,2E)- [ACD/Index Name]
6-{(2E)-2-[(2E)-3-Phenyl-2-propen-1-yliden]hydrazino}[1,2,4]triazolo[3,4-a]phthalazin [German] [ACD/IUPAC Name]
6-{(2E)-2-[(2E)-3-Phényl-2-propén-1-ylidène]hydrazino}[1,2,4]triazolo[3,4-a]phtalazine [French] [ACD/IUPAC Name]
6-{(2E)-2-[(2E)-3-Phenyl-2-propen-1-ylidene]hydrazino}[1,2,4]triazolo[3,4-a]phthalazine [ACD/IUPAC Name]
(6Z)-6-{(2E)-[(2E)-3-phenylprop-2-en-1-ylidene]hydrazinylidene}-5,6-dihydro[1,2,4]triazolo[3,4-a]phthalazine
488859-12-7 [RN]
6-{(2E)-2-[(2E)-3-Phenylprop-2-en-1-ylidene]hydrazino}[1,2,4]triazolo[3,4-a]phthalazine
6-{(2E)-2-[(2E)-3-phenylprop-2-en-1-ylidene]hydrazinyl}[1,2,4]triazolo[3,4-a]phthalazine
N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-[1,2,4]triazolo[3,4-a]phthalazin-6-amine

    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) =  3.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  489.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.93E-010  (Modified Grain method)
    Subcooled liquid VP: 5.12E-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):  1.895
       log Kow used: 3.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  482.97 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.03E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.294E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.06  (KowWin est)
  Log Kaw used:  -12.081  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.141
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7260
   Biowin2 (Non-Linear Model)     :   0.5852
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5265  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3991  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1792
   Biowin6 (MITI Non-Linear Model):   0.0045
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2129
 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):  6.83E-006 Pa (5.12E-008 mm Hg)
  Log Koa (Koawin est  ): 15.141
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.439 
       Octanol/air (Koa) model:  340 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.941 
       Mackay model           :  0.972 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 224.2552 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 231.8552 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.572 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.554 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): 0.957 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.868E+005
      Log Koc:  5.994 

 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 = 1.660 (BCF = 45.69)
       log Kow used: 3.06 (estimated)

 Volatilization from Water:
    Henry LC:  2.03E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.114E+010  hours   (2.131E+009 days)
    Half-Life from Model Lake : 5.578E+011  hours   (2.324E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               6.23  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.11  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       3.83e-006       0.892        1000       
   Water     12.6            900          1000       
   Soil      87              1.8e+003     1000       
   Sediment  0.329           8.1e+003     0          
     Persistence Time: 1.79e+003 hr

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