ChemSpider 2D Image | 4-Cyano-N'-{(E)-[2,5-dimethyl-1-(5-methyl-2-pyridinyl)-1H-pyrrol-3-yl]methylene}-2-fluorobenzohydrazide | C21H18FN5O

4-Cyano-N'-{(E)-[2,5-dimethyl-1-(5-methyl-2-pyridinyl)-1H-pyrrol-3-yl]methylene}-2-fluorobenzohydrazide

  • Molecular FormulaC21H18FN5O
  • Average mass375.399 Da
  • Monoisotopic mass375.149536 Da
  • ChemSpider ID7836476

  • Double-bond stereo - Double-bond stereo

More details:

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

4-Cyan-N'-{(E)-[2,5-dimethyl-1-(5-methyl-2-pyridinyl)-1H-pyrrol-3-yl]methylen}-2-fluorbenzohydrazid [German] [ACD/IUPAC Name]
4-Cyano-N'-{(E)-[2,5-dimethyl-1-(5-methyl-2-pyridinyl)-1H-pyrrol-3-yl]methylene}-2-fluorobenzohydrazide [ACD/IUPAC Name]
4-Cyano-N'-{(E)-[2,5-diméthyl-1-(5-méthyl-2-pyridinyl)-1H-pyrrol-3-yl]méthylène}-2-fluorobenzohydrazide [French] [ACD/IUPAC Name]
4-Cyano-N'-{(E)-[2,5-dimethyl-1-(5-methylpyridin-2-yl)-1H-pyrrol-3-yl]methylene}-2-fluorobenzohydrazide
Benzoic acid, 4-cyano-2-fluoro-, 2-[(1E)-[2,5-dimethyl-1-(5-methyl-2-pyridinyl)-1H-pyrrol-3-yl]methylene]hydrazide [ACD/Index Name]
4-Cyano-2-fluoro-benzoic acid [2,5-dimethyl-1-(5-methyl-pyridin-2-yl)-1H-pyrrol-3-ylmethylene]-hydrazide
4-cyano-N-[(E)-[2,5-dimethyl-1-(5-methylpyridin-2-yl)pyrrol-3-yl]methylideneamino]-2-fluorobenzamide
4-cyano-N'-{(E)-[2,5-dimethyl-1-(5-methylpyridin-2-yl)-1H-pyrrol-3-yl]methylidene}-2-fluorobenzohydrazide
678971-36-3 [RN]
N-{(1E)-2-[2,5-dimethyl-1-(5-methyl(2-pyridyl))pyrrol-3-yl]-1-azavinyl}(4-cyano-2-fluorophenyl)carboxamide

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

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.620
    Molar Refractivity: 106.9±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.35
    ACD/LogD (pH 5.5): 2.90
    ACD/BCF (pH 5.5): 93.64
    ACD/KOC (pH 5.5): 896.96
    ACD/LogD (pH 7.4): 2.90
    ACD/BCF (pH 7.4): 93.60
    ACD/KOC (pH 7.4): 896.63
    Polar Surface Area: 83 Å2
    Polarizability: 42.4±0.5 10-24cm3
    Surface Tension: 44.2±7.0 dyne/cm
    Molar Volume: 304.2±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) =  2.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  573.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.44E-012  (Modified Grain method)
    Subcooled liquid VP: 3.69E-010 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):  7.922
       log Kow used: 2.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.673 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.80E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.979E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.90  (KowWin est)
  Log Kaw used:  -17.625  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.525
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0753
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4415  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0300  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1770
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2731
 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):  4.92E-008 Pa (3.69E-010 mm Hg)
  Log Koa (Koawin est  ): 20.525
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  61 
       Octanol/air (Koa) model:  8.22E+007 
   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 = 207.8480 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.618 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    :  6.709E+005
      Log Koc:  5.827 

 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 = 1.530 (BCF = 33.91)
       log Kow used: 2.90 (estimated)

 Volatilization from Water:
    Henry LC:  5.8E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.956E+016  hours   (8.149E+014 days)
    Half-Life from Model Lake : 2.134E+017  hours   (8.89E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               4.92  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.81  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       5.13e-010       1.24         1000       
   Water     7.57            4.32e+003    1000       
   Soil      92.3            8.64e+003    1000       
   Sediment  0.166           3.89e+004    0          
     Persistence Time: 6.18e+003 hr

    Click to predict properties on the Chemicalize site


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