ChemSpider 2D Image | N'-(1-Benzyl-4-piperidinylidene)-2-phenyl-4-quinolinecarbohydrazide | C28H26N4O

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

  • Molecular FormulaC28H26N4O
  • Average mass434.532 Da
  • Monoisotopic mass434.210663 Da
  • ChemSpider ID3297909

More details:

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

4-Quinolinecarboxylic acid, 2-phenyl-, 2-[1-(phenylmethyl)-4-piperidinylidene]hydrazide [ACD/Index Name]
N'-(1-Benzyl-4-piperidinyliden)-2-phenyl-4-chinolincarbohydrazid [German] [ACD/IUPAC Name]
N'-(1-Benzyl-4-pipéridinylidène)-2-phényl-4-quinoléinecarbohydrazide [French] [ACD/IUPAC Name]
N'-(1-Benzyl-4-piperidinylidene)-2-phenyl-4-quinolinecarbohydrazide [ACD/IUPAC Name]
2-Phenyl-quinoline-4-carboxylic acid (1-benzyl-piperidin-4-ylidene)-hydrazide
MFCD01615948
N'-(1-benzylpiperidin-4-ylidene)-2-phenylquinoline-4-carbohydrazide
N-[(1-BENZYLPIPERIDIN-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: 1.654
    Molar Refractivity: 132.8±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.43
    ACD/LogD (pH 5.5): 3.92
    ACD/BCF (pH 5.5): 377.32
    ACD/KOC (pH 5.5): 1518.03
    ACD/LogD (pH 7.4): 4.61
    ACD/BCF (pH 7.4): 1847.99
    ACD/KOC (pH 7.4): 7434.83
    Polar Surface Area: 58 Å2
    Polarizability: 52.7±0.5 10-24cm3
    Surface Tension: 49.3±7.0 dyne/cm
    Molar Volume: 362.5±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) =  5.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  659.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  287.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.48E-015  (Modified Grain method)
    Subcooled liquid VP: 2E-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):  0.01612
       log Kow used: 5.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.84822 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 :   2.40E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.796E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.93  (KowWin est)
  Log Kaw used:  -16.008  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.938
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5916
   Biowin2 (Non-Linear Model)     :   0.1435
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0281  (months      )
   Biowin4 (Primary Survey Model) :   2.9426  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5190
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7212
 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):  2.67E-010 Pa (2E-012 mm Hg)
  Log Koa (Koawin est  ): 21.938
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.12E+004 
       Octanol/air (Koa) model:  2.13E+009 
   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 = 120.6232 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.064 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    :  4.966E+007
      Log Koc:  7.696 

 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 = 3.865 (BCF = 7333)
       log Kow used: 5.93 (estimated)

 Volatilization from Water:
    Henry LC:  2.4E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.085E+014  hours   (2.119E+013 days)
    Half-Life from Model Lake : 5.548E+015  hours   (2.312E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              91.83  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.06  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       5.95e-006       2.13         1000       
   Water     2.57            1.44e+003    1000       
   Soil      51.5            2.88e+003    1000       
   Sediment  45.9            1.3e+004     0          
     Persistence Time: 5.11e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement