ChemSpider 2D Image | 2-{(E)-[(4-Nitrophenyl)hydrazono]methyl}pyridine | C12H10N4O2

2-{(E)-[(4-Nitrophenyl)hydrazono]methyl}pyridine

  • Molecular FormulaC12H10N4O2
  • Average mass242.233 Da
  • Monoisotopic mass242.080383 Da
  • ChemSpider ID7838829

  • Double-bond stereo - Double-bond stereo

More details:

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

2-{(E)-[(4-Nitrophenyl)hydrazono]methyl}pyridin [German] [ACD/IUPAC Name]
2-{(E)-[(4-Nitrophenyl)hydrazono]methyl}pyridine [ACD/IUPAC Name]
2-{(E)-[(4-Nitrophényl)hydrazono]méthyl}pyridine [French] [ACD/IUPAC Name]
2-{[2-(4-NITROPHENYL)HYDRAZIN-1-YLIDENE]METHYL}PYRIDINE
2-Pyridinecarboxaldehyde, 2-(4-nitrophenyl)hydrazone [ACD/Index Name]
70421-66-8 [RN]
MFCD00012100 [MDL number]
((1E)-2-(2-pyridyl)-1-azavinyl)(4-nitrophenyl)amine
2-(4-nitrobenzenecarbohydrazonoyl)pyridine
2-[(1E)-[2-(4-NITROPHENYL)HYDRAZIN-1-YLIDENE]METHYL]PYRIDINE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

323195_SIAL [DBID]
NSC151874 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 436.3±41.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.3±3.0 kJ/mol
Flash Point: 217.7±27.6 °C
Index of Refraction: 1.637
Molar Refractivity: 67.6±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.61
ACD/LogD (pH 5.5): 2.99
ACD/BCF (pH 5.5): 109.96
ACD/KOC (pH 5.5): 1006.22
ACD/LogD (pH 7.4): 2.99
ACD/BCF (pH 7.4): 109.90
ACD/KOC (pH 7.4): 1005.72
Polar Surface Area: 83 Å2
Polarizability: 26.8±0.5 10-24cm3
Surface Tension: 55.0±7.0 dyne/cm
Molar Volume: 188.3±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) =  -0.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  541.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.08E-014  (Modified Grain method)
    Subcooled liquid VP: 1.02E-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):  1e+006
       log Kow used: -0.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22161 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.87E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.946E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.37  (KowWin est)
  Log Kaw used:  -19.620  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.250
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4772
   Biowin2 (Non-Linear Model)     :   0.1107
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4475  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4781  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0017
   Biowin6 (MITI Non-Linear Model):   0.0299
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3091
 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):  1.36E-009 Pa (1.02E-011 mm Hg)
  Log Koa (Koawin est  ): 19.250
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.21E+003 
       Octanol/air (Koa) model:  4.37E+006 
   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 =  11.9379 E-12 cm3/molecule-sec
      Half-Life =     0.896 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.752 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  3.17E+004
      Log Koc:  4.501 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.37 (estimated)

 Volatilization from Water:
    Henry LC:  5.87E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.556E+018  hours   (6.482E+016 days)
    Half-Life from Model Lake : 1.697E+019  hours   (7.071E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.09e-009       21.5         1000       
   Water     46.2            900          1000       
   Soil      53.7            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 976 hr

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