ChemSpider 2D Image | 2-{(2E)-2-[(2,5-Dimethyl-1-{4-[(4-nitrophenyl)sulfanyl]phenyl}-1H-pyrrol-3-yl)methylene]hydrazino}-5-nitropyridine | C24H20N6O4S

2-{(2E)-2-[(2,5-Dimethyl-1-{4-[(4-nitrophenyl)sulfanyl]phenyl}-1H-pyrrol-3-yl)methylene]hydrazino}-5-nitropyridine

  • Molecular FormulaC24H20N6O4S
  • Average mass488.518 Da
  • Monoisotopic mass488.126678 Da
  • ChemSpider ID7906972

  • Double-bond stereo - Double-bond stereo

More details:

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

1H-Pyrrole-3-carboxaldehyde, 2,5-dimethyl-1-[4-[(4-nitrophenyl)thio]phenyl]-, 2-(5-nitro-2-pyridinyl)hydrazone [ACD/Index Name]
2-{(2E)-2-[(2,5-Dimethyl-1-{4-[(4-nitrophenyl)sulfanyl]phenyl}-1H-pyrrol-3-yl)methylen]hydrazino}-5-nitropyridin [German] [ACD/IUPAC Name]
2-{(2E)-2-[(2,5-Dimethyl-1-{4-[(4-nitrophenyl)sulfanyl]phenyl}-1H-pyrrol-3-yl)methylene]hydrazino}-5-nitropyridine [ACD/IUPAC Name]
2-{(2E)-2-[(2,5-Diméthyl-1-{4-[(4-nitrophényl)sulfanyl]phényl}-1H-pyrrol-3-yl)méthylène]hydrazino}-5-nitropyridine [French] [ACD/IUPAC Name]
2-{(2E)-2-[(2,5-dimethyl-1-{4-[(4-nitrophenyl)sulfanyl]phenyl}-1H-pyrrol-3-yl)methylidene]hydrazinyl}-5-nitropyridine
346711-99-7 [RN]
N-[(E)-[2,5-dimethyl-1-[4-(4-nitrophenyl)sulfanylphenyl]pyrrol-3-yl]methylideneamino]-5-nitropyridin-2-amine
N-{2,5-Dimethyl-1-[4-(4-nitro-phenylsulfanyl)-phenyl]-1H-pyrrol-3-ylmethylene}-N'-(5-nitro-pyridin-2-yl)-hydrazine

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 733.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.4 mmHg at 25°C
    Enthalpy of Vaporization: 107.0±3.0 kJ/mol
    Flash Point: 397.4±32.9 °C
    Index of Refraction: 1.690
    Molar Refractivity: 134.8±0.5 cm3
    #H bond acceptors: 10
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 2
    ACD/LogP: 7.59
    ACD/LogD (pH 5.5): 5.89
    ACD/BCF (pH 5.5): 17494.32
    ACD/KOC (pH 5.5): 37886.75
    ACD/LogD (pH 7.4): 5.89
    ACD/BCF (pH 7.4): 17465.76
    ACD/KOC (pH 7.4): 37824.91
    Polar Surface Area: 159 Å2
    Polarizability: 53.5±0.5 10-24cm3
    Surface Tension: 59.7±7.0 dyne/cm
    Molar Volume: 352.8±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) =  5.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  660.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  287.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.39E-015  (Modified Grain method)
    Subcooled liquid VP: 1.94E-012 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):  0.004785
       log Kow used: 5.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.086264 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.64E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.211E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.69  (KowWin est)
  Log Kaw used:  -19.827  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.517
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1403
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4165  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7704  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.9781
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8066
 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):  2.59E-010 Pa (1.94E-012 mm Hg)
  Log Koa (Koawin est  ): 25.517
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.16E+004 
       Octanol/air (Koa) model:  8.07E+012 
   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 = 202.2120 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.635 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    :  3.33E+007
      Log Koc:  7.522 

 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 = 3.681 (BCF = 4794)
       log Kow used: 5.69 (estimated)

 Volatilization from Water:
    Henry LC:  3.64E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.555E+018  hours   (1.481E+017 days)
    Half-Life from Model Lake : 3.878E+019  hours   (1.616E+018 days)

 Removal In Wastewater Treatment:
    Total removal:              90.25  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.50  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       4.01e-010       1.27         1000       
   Water     1.63            4.32e+003    1000       
   Soil      66.5            8.64e+003    1000       
   Sediment  31.9            3.89e+004    0          
     Persistence Time: 1.19e+004 hr

    Click to predict properties on the Chemicalize site


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