ChemSpider 2D Image | 2-(4-sec-Butylphenyl)-N'-(1-ethyl-4-piperidinylidene)-4-quinolinecarbohydrazide | C27H32N4O

2-(4-sec-Butylphenyl)-N'-(1-ethyl-4-piperidinylidene)-4-quinolinecarbohydrazide

  • Molecular FormulaC27H32N4O
  • Average mass428.569 Da
  • Monoisotopic mass428.257599 Da
  • ChemSpider ID3612025

More details:

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

2-(4-sec-Butylphenyl)-N'-(1-ethyl-4-piperidinyliden)-4-chinolincarbohydrazid [German] [ACD/IUPAC Name]
2-(4-sec-Butylphényl)-N'-(1-éthyl-4-pipéridinylidène)-4-quinoléinecarbohydrazide [French] [ACD/IUPAC Name]
2-(4-sec-Butylphenyl)-N'-(1-ethyl-4-piperidinylidene)-4-quinolinecarbohydrazide [ACD/IUPAC Name]
2-(4-sec-Butylphenyl)-N'-(1-ethylpiperidin-4-ylidene)quinoline-4-carbohydrazide
4-Quinolinecarboxylic acid, 2-[4-(1-methylpropyl)phenyl]-, 2-(1-ethyl-4-piperidinylidene)hydrazide [ACD/Index Name]
2-(4-BUTAN-2-YLPHENYL)-N-[(1-ETHYLPIPERIDIN-4-YLIDENE)AMINO]QUINOLINE-4-CARBOXAMIDE
2-(4-sec-Butyl-phenyl)-quinoline-4-carboxylic acid (1-ethyl-piperidin-4-ylidene)-hydrazide
2-[4-(butan-2-yl)phenyl]-N'-(1-ethylpiperidin-4-ylidene)quinoline-4-carbohydrazide
MFCD02245078
N-[(1-ethyl(4-piperidylidene))azamethyl]{2-[4-(methylpropyl)phenyl](4-quinolyl)}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: 1.616
Molar Refractivity: 130.2±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.30
ACD/LogD (pH 5.5): 3.24
ACD/BCF (pH 5.5): 61.58
ACD/KOC (pH 5.5): 196.66
ACD/LogD (pH 7.4): 4.76
ACD/BCF (pH 7.4): 2012.01
ACD/KOC (pH 7.4): 6425.27
Polar Surface Area: 58 Å2
Polarizability: 51.6±0.5 10-24cm3
Surface Tension: 43.1±7.0 dyne/cm
Molar Volume: 372.4±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) =  6.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  626.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.9E-014  (Modified Grain method)
    Subcooled liquid VP: 1.5E-011 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):  0.004177
       log Kow used: 6.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.80972 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 :   1.02E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.915E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.66  (KowWin est)
  Log Kaw used:  -14.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.040
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3929
   Biowin2 (Non-Linear Model)     :   0.0088
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9224  (months      )
   Biowin4 (Primary Survey Model) :   2.8729  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4045
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8458
 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):  2E-009 Pa (1.5E-011 mm Hg)
  Log Koa (Koawin est  ): 21.040
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.5E+003 
       Octanol/air (Koa) model:  2.69E+008 
   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 = 120.5039 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.065 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    :  2.173E+007
      Log Koc:  7.337 

 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 = 4.428 (BCF = 2.677e+004)
       log Kow used: 6.66 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.188E+013  hours   (4.951E+011 days)
    Half-Life from Model Lake : 1.296E+014  hours   (5.401E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              93.62  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.84  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       2.63e-005       2.13         1000       
   Water     1.46            1.44e+003    1000       
   Soil      44.1            2.88e+003    1000       
   Sediment  54.4            1.3e+004     0          
     Persistence Time: 5.95e+003 hr

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