ChemSpider 2D Image | N'-[(E)-{3-Methoxy-4-[2-(1-piperidinyl)ethoxy]phenyl}methylene]isonicotinohydrazide | C21H26N4O3

N'-[(E)-{3-Methoxy-4-[2-(1-piperidinyl)ethoxy]phenyl}methylene]isonicotinohydrazide

  • Molecular FormulaC21H26N4O3
  • Average mass382.456 Da
  • Monoisotopic mass382.200500 Da
  • ChemSpider ID7839631
  • Double-bond stereo - Double-bond stereo


More details:






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

4-Pyridinecarboxylic acid, 2-[(1E)-[3-methoxy-4-[2-(1-piperidinyl)ethoxy]phenyl]methylene]hydrazide [ACD/Index Name]
N'-[(E)-{3-Methoxy-4-[2-(1-piperidinyl)ethoxy]phenyl}methylen]isonicotinohydrazid [German] [ACD/IUPAC Name]
N'-[(E)-{3-Methoxy-4-[2-(1-piperidinyl)ethoxy]phenyl}methylene]isonicotinohydrazide [ACD/IUPAC Name]
N'-[(E)-{3-Méthoxy-4-[2-(1-pipéridinyl)éthoxy]phényl}méthylène]isonicotinohydrazide [French] [ACD/IUPAC Name]
N'-[(E)-{3-Methoxy-4-[2-(piperidin-1-yl)ethoxy]phenyl}methylene]isonicotinohydrazide
351158-76-4 [RN]
Isonicotinic acid [3-methoxy-4-(2-piperidin-1-yl-ethoxy)-benzylidene]-hydrazide
KZGINLIOXMLRJL-XQNSMLJCSA-N
MFCD01923610
N-[(E)-[3-methoxy-4-(2-piperidin-1-ylethoxy)phenyl]methylideneamino]pyridine-4-carboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/40605777 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.593
Molar Refractivity: 108.2±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.14
ACD/LogD (pH 5.5): -0.85
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.72
ACD/BCF (pH 7.4): 1.05
ACD/KOC (pH 7.4): 16.04
Polar Surface Area: 76 Å2
Polarizability: 42.9±0.5 10-24cm3
Surface Tension: 45.8±7.0 dyne/cm
Molar Volume: 319.3±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) =  2.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  551.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.01E-012  (Modified Grain method)
    Subcooled liquid VP: 1.35E-009 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):  43.02
       log Kow used: 2.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2343.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.49E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.200E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.30  (KowWin est)
  Log Kaw used:  -16.215  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.515
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4695
   Biowin2 (Non-Linear Model)     :   0.1435
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7688  (months      )
   Biowin4 (Primary Survey Model) :   3.1434  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0921
   Biowin6 (MITI Non-Linear Model):   0.0179
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5043
 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):  1.8E-007 Pa (1.35E-009 mm Hg)
  Log Koa (Koawin est  ): 18.515
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  16.7 
       Octanol/air (Koa) model:  8.04E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 181.7542 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.706 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.203E+005
      Log Koc:  5.080 

 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 = 1.068 (BCF = 11.69)
       log Kow used: 2.30 (estimated)

 Volatilization from Water:
    Henry LC:  1.49E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.685E+014  hours   (3.202E+013 days)
    Half-Life from Model Lake : 8.383E+015  hours   (3.493E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.64  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.54  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       9.65e-009       1.41         1000       
   Water     17.5            1.44e+003    1000       
   Soil      82.4            2.88e+003    1000       
   Sediment  0.105           1.3e+004     0          
     Persistence Time: 2.19e+003 hr




                    

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