ChemSpider 2D Image | 4,4'-(1,2-Hydrazinediyldimethylylidene)bis(2,6-dimethoxy-2,5-cyclohexadien-1-one) | C18H20N2O6

4,4'-(1,2-Hydrazinediyldimethylylidene)bis(2,6-dimethoxy-2,5-cyclohexadien-1-one)

  • Molecular FormulaC18H20N2O6
  • Average mass360.361 Da
  • Monoisotopic mass360.132141 Da
  • ChemSpider ID4528008

More details:

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

2,5-Cyclohexadien-1-one, 4,4'-(1,2-hydrazinediyldimethylidyne)bis[2,6-dimethoxy- [ACD/Index Name]
4,4'-(1,2-Hydrazindiyldimethylyliden)bis(2,6-dimethoxy-2,5-cyclohexadien-1-on) [German] [ACD/IUPAC Name]
4,4'-(1,2-Hydrazinediyldimethylylidene)bis(2,6-dimethoxy-2,5-cyclohexadien-1-one) [ACD/IUPAC Name]
4,4'-(1,2-Hydrazinediyldiméthylylidène)bis(2,6-diméthoxy-2,5-cyclohexadién-1-one) [French] [ACD/IUPAC Name]
4-({2-[(3,5-DIMETHOXY-4-OXOCYCLOHEXA-2,5-DIEN-1-YLIDENE)METHYL]HYDRAZIN-1-YL}METHYLIDENE)-2,6-DIMETHOXYCYCLOHEXA-2,5-DIEN-1-ONE
4-[[(3,5-dimethoxy-4-oxo-1-cyclohexa-2,5-dienylidene)methylhydrazo]methylidene]-2,6-dimethoxy-1-cyclohexa-2,5-dienone
4-[[2-[(3,5-dimethoxy-4-oxidanylidene-cyclohexa-2,5-dien-1-ylidene)methyl]hydrazinyl]methylidene]-2,6-dimethoxy-cyclohexa-2,5-dien-1-one
4-[[2-[(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]hydrazinyl]methylidene]-2,6-dimethoxycyclohexa-2,5-dien-1-one
4-Hydroxy-3,5-dimethoxybenzaldehyde azine
Benzaldehyde, 4-hydroxy-3,5-dimethoxy-, ((4-hydroxy-3,5-dimethoxyphenyl)methylene)hydrazone
More...

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

MLS000393243 [DBID]
SMR000248001 [DBID]
ZINC02166843 [DBID]
ZINC06661298 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 534.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.0±3.0 kJ/mol
    Flash Point: 276.8±30.1 °C
    Index of Refraction: 1.586
    Molar Refractivity: 93.9±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: -0.56
    ACD/LogD (pH 5.5): -0.08
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 21.49
    ACD/LogD (pH 7.4): -0.08
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 21.49
    Polar Surface Area: 95 Å2
    Polarizability: 37.2±0.5 10-24cm3
    Surface Tension: 49.8±5.0 dyne/cm
    Molar Volume: 279.9±5.0 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) =  0.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  490.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.43E-010  (Modified Grain method)
    Subcooled liquid VP: 4.76E-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):  2463
       log Kow used: 0.40 (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:
       Hydrazines
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.94E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.045E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.40  (KowWin est)
  Log Kaw used:  -13.489  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.889
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7998
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3232  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2444  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4528
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7361
 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):  6.35E-006 Pa (4.76E-008 mm Hg)
  Log Koa (Koawin est  ): 13.889
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.473 
       Octanol/air (Koa) model:  19 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.945 
       Mackay model           :  0.974 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 299.1017 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.747 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.850000 E-17 cm3/molecule-sec
      Half-Life =     0.116 Days (at 7E11 mol/cm3)
      Half-Life =      2.792 Hrs
   Fraction sorbed to airborne particulates (phi): 0.959 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: 0.40 (estimated)

 Volatilization from Water:
    Henry LC:  7.94E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   1.4E+012  hours   (5.833E+010 days)
    Half-Life from Model Lake : 1.527E+013  hours   (6.363E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  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       2.89e-007       0.656        1000       
   Water     44.8            900          1000       
   Soil      55.1            1.8e+003     1000       
   Sediment  0.0881          8.1e+003     0          
     Persistence Time: 995 hr

    Click to predict properties on the Chemicalize site


    Advertisement