ChemSpider 2D Image | 2,2'-[(1E,2E)-1,2-Hydrazinediylidenedi(E)methylylidene]bis[5-(diethylamino)phenol] | C22H30N4O2

2,2'-[(1E,2E)-1,2-Hydrazinediylidenedi(E)methylylidene]bis[5-(diethylamino)phenol]

  • Molecular FormulaC22H30N4O2
  • Average mass382.499 Da
  • Monoisotopic mass382.236877 Da
  • ChemSpider ID12521402

  • Double-bond stereo - Double-bond stereo

More details:

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

[C(E)]-4-(Diethylamino)-2-hydroxybenzaldehyde (2E)-2-[[4-(diethylamino)-2-hydroxyphenyl]methylene]hydrazone
1312884-11-9 [RN]
2,2'-[(1E,2E)-1,2-Hydrazindiylidendi(E)methylyliden]bis[5-(diethylamino)phenol] [German] [ACD/IUPAC Name]
2,2'-[(1E,2E)-1,2-Hydrazinediylidenedi(E)methylylidene]bis[5-(diethylamino)phenol] [ACD/IUPAC Name]
2,2'-[(1E,2E)-1,2-Hydrazinediylidènedi(E)méthylylidène]bis[5-(diéthylamino)phénol] [French] [ACD/IUPAC Name]
4-(diethylamino)-2-hydroxybenzaldehyde [4-(diethylamino)-2-hydroxybenzylidene]hydrazone
Benzaldehyde, 4-(diethylamino)-2-hydroxy-, 2-[(1E)-[4-(diethylamino)-2-hydroxyphenyl]methylene]hydrazone [ACD/Index Name]
2,2'-[(1E,2E)-hydrazine-1,2-diylidenedi(E)methylylidene]bis[5-(diethylamino)phenol]
2,2'-[1,2-hydrazinediylidenedi(methylylidene)]bis[5-(diethylamino)phenol]
2-{(1E,3E)-4-[4-(diethylamino)-2-hydroxyphenyl]-2,3-diazabuta-1,3-dienyl}-5-(d iethylamino)phenol
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 563.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.8±3.0 kJ/mol
    Flash Point: 294.5±30.1 °C
    Index of Refraction: 1.561
    Molar Refractivity: 113.8±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 6.35
    ACD/LogD (pH 5.5): 4.34
    ACD/BCF (pH 5.5): 646.82
    ACD/KOC (pH 5.5): 1765.02
    ACD/LogD (pH 7.4): 5.07
    ACD/BCF (pH 7.4): 3479.97
    ACD/KOC (pH 7.4): 9496.00
    Polar Surface Area: 72 Å2
    Polarizability: 45.1±0.5 10-24cm3
    Surface Tension: 39.8±7.0 dyne/cm
    Molar Volume: 351.7±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) =  7.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  512.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.15E-012  (Modified Grain method)
    Subcooled liquid VP: 2.49E-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):  0.003167
       log Kow used: 7.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.012956 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.27E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.417E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.13  (KowWin est)
  Log Kaw used:  -13.874  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.004
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3865
   Biowin2 (Non-Linear Model)     :   0.0064
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9570  (months      )
   Biowin4 (Primary Survey Model) :   2.7992  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2379
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8729
 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):  3.32E-008 Pa (2.49E-010 mm Hg)
  Log Koa (Koawin est  ): 21.004
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  90.4 
       Octanol/air (Koa) model:  2.48E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 239.5739 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.536 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  3.505E+006
      Log Koc:  6.545 

 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 = 4.625 (BCF = 4.217e+004)
       log Kow used: 7.14 (estimated)

 Volatilization from Water:
    Henry LC:  3.27E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.502E+012  hours   (1.459E+011 days)
    Half-Life from Model Lake :  3.82E+013  hours   (1.592E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              93.89  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.12  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       3.71e-006       1.07         1000       
   Water     1.26            1.44e+003    1000       
   Soil      42.8            2.88e+003    1000       
   Sediment  55.9            1.3e+004     0          
     Persistence Time: 6.14e+003 hr

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