ChemSpider 2D Image | Vanillin azine | C16H16N2O4

Vanillin azine

  • Molecular FormulaC16H16N2O4
  • Average mass300.309 Da
  • Monoisotopic mass300.110992 Da
  • ChemSpider ID13217857

  • Double-bond stereo - Double-bond stereo

More details:

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

1696-60-2 [RN]
4,4'-[(1E,2E)-1,2-Hydrazindiylidendi(E)methylyliden]bis(2-methoxyphenol) [German] [ACD/IUPAC Name]
4,4'-[(1E,2E)-1,2-Hydrazinediylidenedi(E)methylylidene]bis(2-methoxyphenol) [ACD/IUPAC Name]
4,4'-[(1E,2E)-1,2-Hydrazinediylidènedi(E)méthylylidène]bis(2-méthoxyphénol) [French] [ACD/IUPAC Name]
4-[(E)-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazin-1-ylidene]methyl]-2-methoxyphenol
Benzaldehyde, 4-hydroxy-3-methoxy-, ((4-hydroxy-3-methoxyphenyl)methylene)hydrazone
Benzaldehyde, 4-hydroxy-3-methoxy-, 2-[(1E)-(4-hydroxy-3-methoxyphenyl)methylene]hydrazone [ACD/Index Name]
MFCD00008364 [MDL number]
Vanillin azine
[1696-60-2] [RN]
More...

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

235628_SIAL [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 483.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.7±3.0 kJ/mol
Flash Point: 246.3±28.7 °C
Index of Refraction: 1.569
Molar Refractivity: 81.4±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.27
ACD/LogD (pH 5.5): 3.03
ACD/BCF (pH 5.5): 109.97
ACD/KOC (pH 5.5): 916.79
ACD/LogD (pH 7.4): 3.15
ACD/BCF (pH 7.4): 144.80
ACD/KOC (pH 7.4): 1207.17
Polar Surface Area: 84 Å2
Polarizability: 32.3±0.5 10-24cm3
Surface Tension: 43.2±7.0 dyne/cm
Molar Volume: 248.4±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) =  3.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  444.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.21E-010  (Modified Grain method)
    Subcooled liquid VP: 2.39E-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):  24.13
       log Kow used: 3.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  61.938 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.46E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.532E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.17  (KowWin est)
  Log Kaw used:  -13.224  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.394
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1000
   Biowin2 (Non-Linear Model)     :   0.9937
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5320  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6481  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3682
   Biowin6 (MITI Non-Linear Model):   0.2249
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6880
 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):  3.19E-006 Pa (2.39E-008 mm Hg)
  Log Koa (Koawin est  ): 16.394
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.941 
       Octanol/air (Koa) model:  6.08E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.971 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  76.0633 E-12 cm3/molecule-sec
      Half-Life =     0.141 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.687 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.979 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.813E+004
      Log Koc:  4.992 

 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 = 1.739 (BCF = 54.8)
       log Kow used: 3.17 (estimated)

 Volatilization from Water:
    Henry LC:  1.46E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.949E+011  hours   (2.896E+010 days)
    Half-Life from Model Lake : 7.581E+012  hours   (3.159E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               7.42  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.29  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       5.19e-007       3.37         1000       
   Water     12.3            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  0.411           8.1e+003     0          
     Persistence Time: 1.8e+003 hr

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