ChemSpider 2D Image | 1,1'-[(1E,2E)-1,2-Hydrazinediylidenedi(E)methylylidene]di(2-naphthol) | C22H16N2O2

1,1'-[(1E,2E)-1,2-Hydrazinediylidenedi(E)methylylidene]di(2-naphthol)

  • Molecular FormulaC22H16N2O2
  • Average mass340.375 Da
  • Monoisotopic mass340.121185 Da
  • ChemSpider ID14089415
  • Double-bond stereo - Double-bond stereo


More details:






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

1,1'-[(1E,2E)-1,2-Hydrazindiylidendi(E)methylyliden]di(2-naphthol) [German] [ACD/IUPAC Name]
1,1'-[(1E,2E)-1,2-Hydrazinediylidenedi(E)methylylidene]di(2-naphthol) [ACD/IUPAC Name]
1,1'-[(1E,2E)-1,2-Hydrazinediylidènedi(E)méthylylidène]di(2-naphtol) [French] [ACD/IUPAC Name]
1,1'-[(1E,2E)-Hydrazine-1,2-diylidenedi(E)methylylidene]di(2-naphthol)
1-Naphthalenecarboxaldehyde, 2-hydroxy-, ((2-hydroxy-1-naphthalenyl)methylene)hydrazone
1-Naphthalenecarboxaldehyde, 2-hydroxy-, 2-[(1E)-(2-hydroxy-1-naphthalenyl)methylene]hydrazone [ACD/Index Name]
2-Hydroxynaphthalene-1-carbaldehyde ((2-hydroxy-1-naphthyl)methylene)hydrazone
1,1'-((1E,1'E)-hydrazine-1,2-diylidenebis(methanylylidene))bis(naphthalen-2-ol)
1,1'-(Hydrazine-1,2-diylidenebis(methanylylidene))bis(naphthalen-2-ol)
1,1'-[(1E,2E)-hydrazine-1,2-diylidenedi(E)methylylidene]dinaphthalen-2-ol
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 569.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 88.7±3.0 kJ/mol
Flash Point: 386.9±19.4 °C
Index of Refraction: 1.656
Molar Refractivity: 101.6±0.5 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.41
ACD/LogD (pH 5.5): 5.55
ACD/BCF (pH 5.5): 9333.47
ACD/KOC (pH 5.5): 23233.96
ACD/LogD (pH 7.4): 5.46
ACD/BCF (pH 7.4): 7679.35
ACD/KOC (pH 7.4): 19116.33
Polar Surface Area: 65 Å2
Polarizability: 40.3±0.5 10-24cm3
Surface Tension: 50.0±7.0 dyne/cm
Molar Volume: 276.6±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) =  7.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  538.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.52E-013  (Modified Grain method)
    Subcooled liquid VP: 4.12E-011 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):  0.0003977
       log Kow used: 7.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.099509 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.97E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.838E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.87  (KowWin est)
  Log Kaw used:  -12.790  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.660
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8171
   Biowin2 (Non-Linear Model)     :   0.4981
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5597  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4360  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0929
   Biowin6 (MITI Non-Linear Model):   0.0126
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0815
 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):  5.49E-009 Pa (4.12E-011 mm Hg)
  Log Koa (Koawin est  ): 20.660
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  546 
       Octanol/air (Koa) model:  1.12E+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 = 204.1600 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.629 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    :  2.489E+007
      Log Koc:  7.396 

 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 = 3.619 (BCF = 4158)
       log Kow used: 7.87 (estimated)

 Volatilization from Water:
    Henry LC:  3.97E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.721E+011  hours   (1.134E+010 days)
    Half-Life from Model Lake : 2.968E+012  hours   (1.237E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              94.01  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.23  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       0.000427        1.26         1000       
   Water     1.62            900          1000       
   Soil      40              1.8e+003     1000       
   Sediment  58.4            8.1e+003     0          
     Persistence Time: 4.05e+003 hr




                    

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