ChemSpider 2D Image | (4E)-4-(2-Pyridinylhydrazono)-1(4H)-naphthalenone | C15H11N3O

(4E)-4-(2-Pyridinylhydrazono)-1(4H)-naphthalenone

  • Molecular FormulaC15H11N3O
  • Average mass249.267 Da
  • Monoisotopic mass249.090210 Da
  • ChemSpider ID7851568

  • Double-bond stereo - Double-bond stereo

More details:

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

(4E)-4-(2-Pyridinylhydrazono)-1(4H)-naphtalénone [French] [ACD/IUPAC Name]
(4E)-4-(2-Pyridinylhydrazono)-1(4H)-naphthalenone [ACD/IUPAC Name]
(4E)-4-(2-Pyridinylhydrazono)-1(4H)-naphthalinon [German] [ACD/IUPAC Name]
1,4-Naphthalenedione, mono[2-(2-pyridinyl)hydrazone], (1E)- [ACD/Index Name]
1-Naphthalenol, 4-(2-pyridinylazo)-
4-(2-pyridylazo)naphthol
7385-98-0 [RN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 430.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.5±3.0 kJ/mol
Flash Point: 213.9±31.5 °C
Index of Refraction: 1.662
Molar Refractivity: 74.0±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.99
ACD/LogD (pH 5.5): 2.28
ACD/BCF (pH 5.5): 29.87
ACD/KOC (pH 5.5): 369.81
ACD/LogD (pH 7.4): 2.38
ACD/BCF (pH 7.4): 37.82
ACD/KOC (pH 7.4): 468.34
Polar Surface Area: 54 Å2
Polarizability: 29.4±0.5 10-24cm3
Surface Tension: 50.9±7.0 dyne/cm
Molar Volume: 200.0±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) =  2.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  399.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.44E-007  (Modified Grain method)
    Subcooled liquid VP: 8.49E-006 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):  89.61
       log Kow used: 2.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  716.26 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Hydrazines
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.69E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.625E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.84  (KowWin est)
  Log Kaw used:  -10.959  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.799
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4811
   Biowin2 (Non-Linear Model)     :   0.0677
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4117  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4471  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1329
   Biowin6 (MITI Non-Linear Model):   0.0363
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1748
 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):  0.00113 Pa (8.49E-006 mm Hg)
  Log Koa (Koawin est  ): 13.799
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00265 
       Octanol/air (Koa) model:  15.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0874 
       Mackay model           :  0.175 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.2907 E-12 cm3/molecule-sec
      Half-Life =     0.459 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.511 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.131 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3688
      Log Koc:  3.567 

 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 = 0.647 (BCF = 4.436)
       log Kow used: 2.84 (estimated)

 Volatilization from Water:
    Henry LC:  2.69E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.436E+009  hours   (1.432E+008 days)
    Half-Life from Model Lake : 3.749E+010  hours   (1.562E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               4.54  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.42  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       2.34e-006       10.3         1000       
   Water     13.6            900          1000       
   Soil      86.2            1.8e+003     1000       
   Sediment  0.218           8.1e+003     0          
     Persistence Time: 1.75e+003 hr

Click to predict properties on the Chemicalize site


Advertisement