ChemSpider 2D Image | 3-{(E)-[Benzyl(phenyl)hydrazono]methyl}pyridine | C19H17N3

3-{(E)-[Benzyl(phenyl)hydrazono]methyl}pyridine

  • Molecular FormulaC19H17N3
  • Average mass287.358 Da
  • Monoisotopic mass287.142242 Da
  • ChemSpider ID7871116

  • Double-bond stereo - Double-bond stereo

More details:

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

3-{(E)-[Benzyl(phenyl)hydrazono]methyl}pyridin [German] [ACD/IUPAC Name]
3-{(E)-[Benzyl(phenyl)hydrazono]methyl}pyridine [ACD/IUPAC Name]
3-{(E)-[Benzyl(phényl)hydrazono]méthyl}pyridine [French] [ACD/IUPAC Name]
3-Pyridinecarboxaldehyde, 2-phenyl-2-(phenylmethyl)hydrazone [ACD/Index Name]
((1E)-2-(3-pyridyl)-1-azavinyl)phenylbenzylamine
3-[(1E)-(2-BENZYL-2-PHENYLHYDRAZIN-1-YLIDENE)METHYL]PYRIDINE
3-[(E)-(2-benzyl-2-phenylhydrazinylidene)methyl]pyridine
N-Benzyl-N-phenyl-N'-pyridin-3-ylmethylene-hydrazine
nicotinaldehyde benzyl(phenyl)hydrazone

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

A0616/0028530 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 458.4±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.9±3.0 kJ/mol
Flash Point: 231.0±29.3 °C
Index of Refraction: 1.593
Molar Refractivity: 92.5±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.16
ACD/LogD (pH 5.5): 4.56
ACD/BCF (pH 5.5): 1725.35
ACD/KOC (pH 5.5): 7199.61
ACD/LogD (pH 7.4): 4.57
ACD/BCF (pH 7.4): 1742.64
ACD/KOC (pH 7.4): 7271.73
Polar Surface Area: 28 Å2
Polarizability: 36.7±0.5 10-24cm3
Surface Tension: 42.5±7.0 dyne/cm
Molar Volume: 273.1±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) =  4.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  411.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  147.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.46E-007  (Modified Grain method)
    Subcooled liquid VP: 4.36E-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):  65.82
       log Kow used: 4.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  33.158 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.90E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.413E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.27  (KowWin est)
  Log Kaw used:  -7.439  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.709
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7123
   Biowin2 (Non-Linear Model)     :   0.7085
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3940  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4242  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1267
   Biowin6 (MITI Non-Linear Model):   0.0120
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6032
 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):  0.000581 Pa (4.36E-006 mm Hg)
  Log Koa (Koawin est  ): 11.709
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00516 
       Octanol/air (Koa) model:  0.126 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.157 
       Mackay model           :  0.292 
       Octanol/air (Koa) model:  0.909 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.7656 E-12 cm3/molecule-sec
      Half-Life =     0.372 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.462 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.225 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.36E+005
      Log Koc:  5.526 

 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 = 2.586 (BCF = 385.1)
       log Kow used: 4.27 (estimated)

 Volatilization from Water:
    Henry LC:  8.9E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.115E+006  hours   (4.647E+004 days)
    Half-Life from Model Lake : 1.217E+007  hours   (5.069E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              43.65  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.22  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       0.00749         8.92         1000       
   Water     10.6            900          1000       
   Soil      84.6            1.8e+003     1000       
   Sediment  4.71            8.1e+003     0          
     Persistence Time: 1.9e+003 hr

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