ChemSpider 2D Image | N'-(1-Methyl-4-piperidinylidene)-2-phenyl-4-quinolinecarbohydrazide | C22H22N4O

N'-(1-Methyl-4-piperidinylidene)-2-phenyl-4-quinolinecarbohydrazide

  • Molecular FormulaC22H22N4O
  • Average mass358.436 Da
  • Monoisotopic mass358.179352 Da
  • ChemSpider ID2585627

More details:

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

4-Quinolinecarboxylic acid, 2-phenyl-, 2-(1-methyl-4-piperidinylidene)hydrazide [ACD/Index Name]
N'-(1-Methyl-4-piperidinyliden)-2-phenyl-4-chinolincarbohydrazid [German] [ACD/IUPAC Name]
N'-(1-Méthyl-4-pipéridinylidène)-2-phényl-4-quinoléinecarbohydrazide [French] [ACD/IUPAC Name]
N'-(1-Methyl-4-piperidinylidene)-2-phenyl-4-quinolinecarbohydrazide [ACD/IUPAC Name]
2-Phenyl-quinoline-4-carboxylic acid (1-methyl-piperidin-4-ylidene)-hydrazide
MFCD01921993
N'-(1-methylpiperidin-4-ylidene)-2-phenylquinoline-4-carbohydrazide
N-[(1-methyl(4-piperidylidene))azamethyl](2-phenyl(4-quinolyl))carboxamide
N-[(1-METHYLPIPERIDIN-4-YLIDENE)AMINO]-2-PHENYLQUINOLINE-4-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: 1.653
    Molar Refractivity: 107.5±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.89
    ACD/LogD (pH 5.5): 1.68
    ACD/BCF (pH 5.5): 5.16
    ACD/KOC (pH 5.5): 45.09
    ACD/LogD (pH 7.4): 2.93
    ACD/BCF (pH 7.4): 91.61
    ACD/KOC (pH 7.4): 800.66
    Polar Surface Area: 58 Å2
    Polarizability: 42.6±0.5 10-24cm3
    Surface Tension: 48.6±7.0 dyne/cm
    Molar Volume: 293.9±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) =  4.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  575.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.22E-012  (Modified Grain method)
    Subcooled liquid VP: 3.22E-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):  1.368
       log Kow used: 4.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  190.51 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 :   2.97E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.206E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.22  (KowWin est)
  Log Kaw used:  -14.916  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.136
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4997
   Biowin2 (Non-Linear Model)     :   0.0755
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1743  (months      )
   Biowin4 (Primary Survey Model) :   3.0475  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2776
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5345
 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):  4.29E-008 Pa (3.22E-010 mm Hg)
  Log Koa (Koawin est  ): 19.136
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  69.9 
       Octanol/air (Koa) model:  3.36E+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 = 108.3568 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.185 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    :  1.178E+006
      Log Koc:  6.071 

 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 = 2.550 (BCF = 355)
       log Kow used: 4.22 (estimated)

 Volatilization from Water:
    Henry LC:  2.97E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.732E+013  hours   (1.555E+012 days)
    Half-Life from Model Lake : 4.072E+014  hours   (1.696E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              40.99  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    40.58  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       6.27e-007       2.37         1000       
   Water     8.19            1.44e+003    1000       
   Soil      87.6            2.88e+003    1000       
   Sediment  4.18            1.3e+004     0          
     Persistence Time: 2.98e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement