ChemSpider 2D Image | N-(4-Chlorophenyl)-2-[2-(1-methyl-4-piperidinylidene)hydrazino]-2-oxoacetamide | C14H17ClN4O2

N-(4-Chlorophenyl)-2-[2-(1-methyl-4-piperidinylidene)hydrazino]-2-oxoacetamide

  • Molecular FormulaC14H17ClN4O2
  • Average mass308.763 Da
  • Monoisotopic mass308.104004 Da
  • ChemSpider ID2131012

More details:

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

Acetic acid, 2-[(4-chlorophenyl)amino]-2-oxo-, 2-(1-methyl-4-piperidinylidene)hydrazide [ACD/Index Name]
N-(4-Chlorophenyl)-2-[2-(1-methyl-4-piperidinylidene)hydrazino]-2-oxoacetamide [ACD/IUPAC Name]
N-(4-Chlorophényl)-2-[2-(1-méthyl-4-pipéridinylidène)hydrazino]-2-oxoacétamide [French] [ACD/IUPAC Name]
N-(4-Chlorophenyl)-2-[2-(1-methylpiperidin-4-ylidene)hydrazino]-2-oxoacetamide
N-(4-Chlorphenyl)-2-[2-(1-methyl-4-piperidinyliden)hydrazino]-2-oxoacetamid [German] [ACD/IUPAC Name]
352216-94-5 [RN]
N-(4-chlorophenyl)-2-[2-(1-methylpiperidin-4-ylidene)hydrazinyl]-2-oxoacetamide
N-(4-Chloro-phenyl)-2-[N'-(1-methyl-piperidin-4-ylidene)-hydrazino]-2-oxo-acetamide
N-(4-chlorophenyl)-N'-[(1-methylpiperidin-4-ylidene)amino]oxamide

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.628
    Molar Refractivity: 81.2±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.41
    ACD/LogD (pH 5.5): -0.18
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 4.24
    ACD/LogD (pH 7.4): 0.89
    ACD/BCF (pH 7.4): 2.31
    ACD/KOC (pH 7.4): 50.33
    Polar Surface Area: 74 Å2
    Polarizability: 32.2±0.5 10-24cm3
    Surface Tension: 50.9±7.0 dyne/cm
    Molar Volume: 228.9±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) =  2.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  527.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.94E-011  (Modified Grain method)
    Subcooled liquid VP: 5.54E-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):  202.3
       log Kow used: 2.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0498e+005 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 :   8.91E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.913E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.03  (KowWin est)
  Log Kaw used:  -12.439  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.469
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4230
   Biowin2 (Non-Linear Model)     :   0.0510
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0012  (months      )
   Biowin4 (Primary Survey Model) :   3.1543  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0463
   Biowin6 (MITI Non-Linear Model):   0.0060
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1503
 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):  7.39E-007 Pa (5.54E-009 mm Hg)
  Log Koa (Koawin est  ): 14.469
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.06 
       Octanol/air (Koa) model:  72.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 109.4138 E-12 cm3/molecule-sec
      Half-Life =     0.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.173 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  258.9
      Log Koc:  2.413 

 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 = 0.861 (BCF = 7.268)
       log Kow used: 2.03 (estimated)

 Volatilization from Water:
    Henry LC:  8.91E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.155E+011  hours   (4.811E+009 days)
    Half-Life from Model Lake :  1.26E+012  hours   (5.248E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.27  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.18  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       1.51e-005       2.35         1000       
   Water     22.5            1.44e+003    1000       
   Soil      77.4            2.88e+003    1000       
   Sediment  0.0922          1.3e+004     0          
     Persistence Time: 1.92e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement