ChemSpider 2D Image | 5-Nitro-2-{(2E)-2-[(1,2,5-triphenyl-1H-pyrrol-3-yl)methylene]hydrazino}pyridine | C28H21N5O2

5-Nitro-2-{(2E)-2-[(1,2,5-triphenyl-1H-pyrrol-3-yl)methylene]hydrazino}pyridine

  • Molecular FormulaC28H21N5O2
  • Average mass459.499 Da
  • Monoisotopic mass459.169525 Da
  • ChemSpider ID7912089

  • Double-bond stereo - Double-bond stereo

More details:

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

1H-Pyrrole-3-carboxaldehyde, 1,2,5-triphenyl-, 2-(5-nitro-2-pyridinyl)hydrazone [ACD/Index Name]
5-Nitro-2-{(2E)-2-[(1,2,5-triphenyl-1H-pyrrol-3-yl)methylen]hydrazino}pyridin [German] [ACD/IUPAC Name]
5-Nitro-2-{(2E)-2-[(1,2,5-triphenyl-1H-pyrrol-3-yl)methylene]hydrazino}pyridine [ACD/IUPAC Name]
5-Nitro-2-{(2E)-2-[(1,2,5-triphényl-1H-pyrrol-3-yl)méthylène]hydrazino}pyridine [French] [ACD/IUPAC Name]
346711-77-1 [RN]
5-nitro-N-[(E)-(1,2,5-triphenylpyrrol-3-yl)methylideneamino]pyridin-2-amine

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

Density: 1.2±0.1 g/cm3
Boiling Point: 697.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 102.1±3.0 kJ/mol
Flash Point: 375.3±31.5 °C
Index of Refraction: 1.665
Molar Refractivity: 137.6±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 8.68
ACD/LogD (pH 5.5): 6.65
ACD/BCF (pH 5.5): 66981.51
ACD/KOC (pH 5.5): 99053.45
ACD/LogD (pH 7.4): 6.65
ACD/BCF (pH 7.4): 67047.80
ACD/KOC (pH 7.4): 99151.49
Polar Surface Area: 88 Å2
Polarizability: 54.6±0.5 10-24cm3
Surface Tension: 53.1±7.0 dyne/cm
Molar Volume: 370.5±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) =  3.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  819.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.24E-024  (Modified Grain method)
    Subcooled liquid VP: 1.15E-020 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):  0.717
       log Kow used: 3.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.056886 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.12E-029  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.893E-024 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.81  (KowWin est)
  Log Kaw used:  -27.062  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  30.872
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7580
   Biowin2 (Non-Linear Model)     :   0.5569
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0333  (months      )
   Biowin4 (Primary Survey Model) :   3.1793  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5543
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0861
 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):  1.53E-018 Pa (1.15E-020 mm Hg)
  Log Koa (Koawin est  ): 30.872
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.96E+012 
       Octanol/air (Koa) model:  1.83E+018 
   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 = 201.9400 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.636 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    :  9.856E+008
      Log Koc:  8.994 

 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 = 2.231 (BCF = 170.4)
       log Kow used: 3.81 (estimated)

 Volatilization from Water:
    Henry LC:  2.12E-029 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.927E+025  hours   (2.469E+024 days)
    Half-Life from Model Lake : 6.465E+026  hours   (2.694E+025 days)

 Removal In Wastewater Treatment:
    Total removal:              22.20  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    21.94  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       2.47e-008       1.27         1000       
   Water     8.73            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  1.64            1.3e+004     0          
     Persistence Time: 2.89e+003 hr

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