Found 2236 results

Search term: MF = 'C_{15}H_{18}Cl_{2}N_{2}O_{2}'
ChemSpider 2D Image | 1-Acetyl-N-(3,4-dichlorobenzyl)-4-piperidinecarboxamide | C15H18Cl2N2O2

1-Acetyl-N-(3,4-dichlorobenzyl)-4-piperidinecarboxamide

  • Molecular FormulaC15H18Cl2N2O2
  • Average mass329.222 Da
  • Monoisotopic mass328.074524 Da
  • ChemSpider ID4968559

More details:

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

1-Acetyl-N-(3,4-dichlorbenzyl)-4-piperidincarboxamid [German] [ACD/IUPAC Name]
1-Acetyl-N-(3,4-dichlorobenzyl)-4-piperidinecarboxamide [ACD/IUPAC Name]
1-Acétyl-N-(3,4-dichlorobenzyl)-4-pipéridinecarboxamide [French] [ACD/IUPAC Name]
4-Piperidinecarboxamide, 1-acetyl-N-[(3,4-dichlorophenyl)methyl]- [ACD/Index Name]
1-acetyl-N-(3,4-dichlorobenzyl)piperidine-4-carboxamide
1-acetyl-N-[(3,4-dichlorophenyl)methyl]piperidine-4-carboxamide
1-Acetyl-piperidine-4-carboxylic acid 3,4-dichloro-benzylamide
915888-53-8 [RN]
MFCD08071306

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

ZINC06725632 [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: 567.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.2±3.0 kJ/mol
    Flash Point: 297.1±30.1 °C
    Index of Refraction: 1.568
    Molar Refractivity: 82.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.81
    ACD/LogD (pH 5.5): 2.77
    ACD/BCF (pH 5.5): 75.13
    ACD/KOC (pH 5.5): 766.19
    ACD/LogD (pH 7.4): 2.77
    ACD/BCF (pH 7.4): 75.13
    ACD/KOC (pH 7.4): 766.19
    Polar Surface Area: 49 Å2
    Polarizability: 32.9±0.5 10-24cm3
    Surface Tension: 49.4±3.0 dyne/cm
    Molar Volume: 253.4±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) =  2.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  484.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.39E-010  (Modified Grain method)
    Subcooled liquid VP: 6.8E-008 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):  95
       log Kow used: 2.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1170.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.30E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.826E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.27  (KowWin est)
  Log Kaw used:  -10.275  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.545
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6463
   Biowin2 (Non-Linear Model)     :   0.4220
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9500  (months      )
   Biowin4 (Primary Survey Model) :   3.4529  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0590
   Biowin6 (MITI Non-Linear Model):   0.0102
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9180
 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):  9.07E-006 Pa (6.8E-008 mm Hg)
  Log Koa (Koawin est  ): 12.545
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.331 
       Octanol/air (Koa) model:  0.861 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.923 
       Mackay model           :  0.964 
       Octanol/air (Koa) model:  0.986 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.0089 E-12 cm3/molecule-sec
      Half-Life =     0.232 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.790 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.943 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8497
      Log Koc:  3.929 

 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 = 1.048 (BCF = 11.18)
       log Kow used: 2.27 (estimated)

 Volatilization from Water:
    Henry LC:  1.3E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.172E+008  hours   (3.405E+007 days)
    Half-Life from Model Lake : 8.915E+009  hours   (3.714E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.59  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.49  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       0.000153        5.58         1000       
   Water     18              1.44e+003    1000       
   Soil      81.9            2.88e+003    1000       
   Sediment  0.103           1.3e+004     0          
     Persistence Time: 2.16e+003 hr

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