ChemSpider 2D Image | Ethanone, 1-(2-pyridyl)-, phenylhydrazone | C13H13N3

Ethanone, 1-(2-pyridyl)-, phenylhydrazone

  • Molecular FormulaC13H13N3
  • Average mass211.262 Da
  • Monoisotopic mass211.110947 Da
  • ChemSpider ID4516488

  • Double-bond stereo - Double-bond stereo

More details:

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

2-[(1E)-N-Phenylethanehydrazonoyl]pyridin [German] [ACD/IUPAC Name]
2-[(1E)-N-Phenylethanehydrazonoyl]pyridine [ACD/IUPAC Name]
2-[(1E)-N-Phénylethanehydrazonoyl]pyridine [French] [ACD/IUPAC Name]
Ethanone, 1-(2-pyridinyl)-, 2-phenylhydrazone, (1E)- [ACD/Index Name]
Ethanone, 1-(2-pyridinyl)-, phenylhydrazone
Ethanone, 1-(2-pyridyl)-, phenylhydrazone
((1E)-2-(2-pyridyl)-1-azaprop-1-enyl)phenylamine
1-(2-pyridinyl)-1-ethanone N-phenylhydrazone
1-(Pyridin-2-yl)ethanone phenylhydrazone
2-(1-(2-Phenylhydrazono)ethyl)pyridine
More...

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

A0951/0044488 [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: 351.5±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.6±3.0 kJ/mol
Flash Point: 166.4±25.7 °C
Index of Refraction: 1.584
Molar Refractivity: 66.3±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.29
ACD/LogD (pH 5.5): 2.75
ACD/BCF (pH 5.5): 72.47
ACD/KOC (pH 5.5): 746.61
ACD/LogD (pH 7.4): 2.75
ACD/BCF (pH 7.4): 72.47
ACD/KOC (pH 7.4): 746.66
Polar Surface Area: 37 Å2
Polarizability: 26.3±0.5 10-24cm3
Surface Tension: 40.1±7.0 dyne/cm
Molar Volume: 198.1±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) =  3.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  334.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  95.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.46E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000312 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):  75.08
       log Kow used: 3.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1990.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.14E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.392E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.17  (KowWin est)
  Log Kaw used:  -7.535  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.705
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6205
   Biowin2 (Non-Linear Model)     :   0.5423
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5401  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5291  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1245
   Biowin6 (MITI Non-Linear Model):   0.0506
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7569
 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):  0.0416 Pa (0.000312 mm Hg)
  Log Koa (Koawin est  ): 10.705
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.21E-005 
       Octanol/air (Koa) model:  0.0124 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0026 
       Mackay model           :  0.00574 
       Octanol/air (Koa) model:  0.499 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.6404 E-12 cm3/molecule-sec
      Half-Life =     0.245 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.941 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00417 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.061E+004
      Log Koc:  4.026 

 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 = 1.741 (BCF = 55.08)
       log Kow used: 3.17 (estimated)

 Volatilization from Water:
    Henry LC:  7.14E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.192E+006  hours   (4.966E+004 days)
    Half-Life from Model Lake :   1.3E+007  hours   (5.418E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               7.42  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.29  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       0.00529         5.88         1000       
   Water     12.4            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  0.416           8.1e+003     0          
     Persistence Time: 1.78e+003 hr

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