ChemSpider 2D Image | 1-Acetyl-N-(3-chloro-2-methylphenyl)-4-piperidinecarboxamide | C15H19ClN2O2

1-Acetyl-N-(3-chloro-2-methylphenyl)-4-piperidinecarboxamide

  • Molecular FormulaC15H19ClN2O2
  • Average mass294.777 Da
  • Monoisotopic mass294.113495 Da
  • ChemSpider ID4968409

More details:

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

1-Acetyl-N-(3-chlor-2-methylphenyl)-4-piperidincarboxamid [German] [ACD/IUPAC Name]
1-Acetyl-N-(3-chloro-2-methylphenyl)-4-piperidinecarboxamide [ACD/IUPAC Name]
1-Acétyl-N-(3-chloro-2-méthylphényl)-4-pipéridinecarboxamide [French] [ACD/IUPAC Name]
4-Piperidinecarboxamide, 1-acetyl-N-(3-chloro-2-methylphenyl)- [ACD/Index Name]
(1-acetyl(4-piperidyl))-N-(3-chloro-2-methylphenyl)carboxamide
1-acetyl-N-(3-chloro-2-methylphenyl)piperidine-4-carboxamide
1-Acetyl-piperidine-4-carboxylic acid (3-chloro-2-methyl-phenyl)-amide
898131-02-7 [RN]
MFCD08071279

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

ZINC06725478 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 503.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.2±3.0 kJ/mol
    Flash Point: 258.1±30.1 °C
    Index of Refraction: 1.588
    Molar Refractivity: 79.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.27
    ACD/LogD (pH 5.5): 2.50
    ACD/BCF (pH 5.5): 46.78
    ACD/KOC (pH 5.5): 545.84
    ACD/LogD (pH 7.4): 2.50
    ACD/BCF (pH 7.4): 46.78
    ACD/KOC (pH 7.4): 545.85
    Polar Surface Area: 49 Å2
    Polarizability: 31.4±0.5 10-24cm3
    Surface Tension: 52.1±3.0 dyne/cm
    Molar Volume: 235.6±3.0 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) =  1.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  465.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.13E-009  (Modified Grain method)
    Subcooled liquid VP: 2E-007 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):  467.1
       log Kow used: 1.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  729.5 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.04E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.599E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.70  (KowWin est)
  Log Kaw used:  -9.607  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.307
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8998
   Biowin2 (Non-Linear Model)     :   0.9409
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1579  (months      )
   Biowin4 (Primary Survey Model) :   3.5994  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2525
   Biowin6 (MITI Non-Linear Model):   0.0508
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8802
 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-005 Pa (2E-007 mm Hg)
  Log Koa (Koawin est  ): 11.307
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.112 
       Octanol/air (Koa) model:  0.0498 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.803 
       Mackay model           :  0.9 
       Octanol/air (Koa) model:  0.799 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.5277 E-12 cm3/molecule-sec
      Half-Life =     0.230 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.759 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.851 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1046
      Log Koc:  3.020 

 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 = 0.607 (BCF = 4.05)
       log Kow used: 1.70 (estimated)

 Volatilization from Water:
    Henry LC:  6.04E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.664E+008  hours   (6.934E+006 days)
    Half-Life from Model Lake : 1.816E+009  hours   (7.565E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.95  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       0.000342        5.52         1000       
   Water     30.1            1.44e+003    1000       
   Soil      69.9            2.88e+003    1000       
   Sediment  0.0883          1.3e+004     0          
     Persistence Time: 1.63e+003 hr

    Click to predict properties on the Chemicalize site


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