ChemSpider 2D Image | 1-[(2E)-2-(4-Methoxybenzylidene)hydrazino]phthalazine | C16H14N4O

1-[(2E)-2-(4-Methoxybenzylidene)hydrazino]phthalazine

  • Molecular FormulaC16H14N4O
  • Average mass278.309 Da
  • Monoisotopic mass278.116760 Da
  • ChemSpider ID7851232

  • Double-bond stereo - Double-bond stereo

More details:

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

1-[(2E)-2-(4-Methoxybenzyliden)hydrazino]phthalazin [German] [ACD/IUPAC Name]
1-[(2E)-2-(4-Méthoxybenzylidène)hydrazino]phtalazine [French] [ACD/IUPAC Name]
1-[(2E)-2-(4-Methoxybenzylidene)hydrazino]phthalazine [ACD/IUPAC Name]
Benzaldehyde, 4-methoxy-, 2-(1-phthalazinyl)hydrazone [ACD/Index Name]
1-[(2E)-2-(4-methoxybenzylidene)hydrazinyl]phthalazine
1-[(E)-2-[(4-METHOXYPHENYL)METHYLIDENE]HYDRAZIN-1-YL]PHTHALAZINE
61641-43-8 [RN]
Benzaldehyde, 4-methoxy-, 1-phthalazinylhydrazone
HPAH
Hydralazine 4-anisaldehyde hydrazone
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 529.2±46.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.4±3.0 kJ/mol
    Flash Point: 273.9±29.0 °C
    Index of Refraction: 1.635
    Molar Refractivity: 82.1±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.70
    ACD/LogD (pH 5.5): 3.09
    ACD/BCF (pH 5.5): 100.93
    ACD/KOC (pH 5.5): 686.69
    ACD/LogD (pH 7.4): 3.57
    ACD/BCF (pH 7.4): 300.90
    ACD/KOC (pH 7.4): 2047.18
    Polar Surface Area: 59 Å2
    Polarizability: 32.5±0.5 10-24cm3
    Surface Tension: 46.5±7.0 dyne/cm
    Molar Volume: 229.1±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) =  2.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  464.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.93E-009  (Modified Grain method)
    Subcooled liquid VP: 2.14E-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):  144.9
       log Kow used: 2.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  330.99 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.932E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.40  (KowWin est)
  Log Kaw used:  -10.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.688
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7470
   Biowin2 (Non-Linear Model)     :   0.7867
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5260  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5233  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1440
   Biowin6 (MITI Non-Linear Model):   0.0561
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1087
 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):  2.85E-005 Pa (2.14E-007 mm Hg)
  Log Koa (Koawin est  ): 12.688
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.105 
       Octanol/air (Koa) model:  1.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.792 
       Mackay model           :  0.894 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  72.4022 E-12 cm3/molecule-sec
      Half-Life =     0.148 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.773 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.843 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.36E+004
      Log Koc:  4.526 

 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 = 1.151 (BCF = 14.17)
       log Kow used: 2.40 (estimated)

 Volatilization from Water:
    Henry LC:  1.26E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.752E+008  hours   (3.23E+007 days)
    Half-Life from Model Lake : 8.457E+009  hours   (3.524E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.84  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.74  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       6.69e-005       3.54         1000       
   Water     17.1            900          1000       
   Soil      82.8            1.8e+003     1000       
   Sediment  0.117           8.1e+003     0          
     Persistence Time: 1.61e+003 hr

    Click to predict properties on the Chemicalize site


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