ChemSpider 2D Image | MFCD03284938 | C23H18N6O

MFCD03284938

  • Molecular FormulaC23H18N6O
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5264291

  • Double-bond stereo - Double-bond stereo

More details:

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

6-{(2E)-2-[4-(Benzyloxy)benzyliden]hydrazino}[1,2,4]triazolo[3,4-a]phthalazin [German] [ACD/IUPAC Name]
6-{(2E)-2-[4-(Benzyloxy)benzylidène]hydrazino}[1,2,4]triazolo[3,4-a]phtalazine [French] [ACD/IUPAC Name]
6-{(2E)-2-[4-(Benzyloxy)benzylidene]hydrazino}[1,2,4]triazolo[3,4-a]phthalazine [ACD/IUPAC Name]
Benzaldehyde, 4-(phenylmethoxy)-, 2-(1,2,4-triazolo[3,4-a]phthalazin-6-yl)hydrazone [ACD/Index Name]
MFCD03284938
(6Z)-6-{(2E)-[4-(benzyloxy)benzylidene]hydrazinylidene}-5,6-dihydro[1,2,4]triazolo[3,4-a]phthalazine
384374-00-9 [RN]
4-(BENZYLOXY)BENZALDEHYDE (1,2,4)TRIAZOLO(3,4-A)PHTHALAZIN-6-YLHYDRAZONE
4-(benzyloxy)benzaldehyde [1,2,4]triazolo[3,4-a]phthalazin-6-ylhydrazone
N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]-[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) =  4.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  570.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.77E-012  (Modified Grain method)
    Subcooled liquid VP: 4.36E-010 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):  0.08334
       log Kow used: 4.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.614 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.33E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.102E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.09  (KowWin est)
  Log Kaw used:  -14.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.355
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8198
   Biowin2 (Non-Linear Model)     :   0.8108
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2914  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3607  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2165
   Biowin6 (MITI Non-Linear Model):   0.0033
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0780
 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):  5.81E-008 Pa (4.36E-010 mm Hg)
  Log Koa (Koawin est  ): 18.355
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  51.6 
       Octanol/air (Koa) model:  5.56E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.4418 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.634 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.306E+006
      Log Koc:  6.919 

 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 = 2.446 (BCF = 279.5)
       log Kow used: 4.09 (estimated)

 Volatilization from Water:
    Henry LC:  1.33E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.743E+012  hours   (3.643E+011 days)
    Half-Life from Model Lake : 9.538E+013  hours   (3.974E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              34.34  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.98  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       3.21e-006       1.27         1000       
   Water     10.8            900          1000       
   Soil      86              1.8e+003     1000       
   Sediment  3.15            8.1e+003     0          
     Persistence Time: 1.9e+003 hr

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