ChemSpider 2D Image | 1-(2,4-Dichlorobenzoyl)-N-(3-pyridinylmethyl)-4-piperidinecarboxamide | C19H19Cl2N3O2

1-(2,4-Dichlorobenzoyl)-N-(3-pyridinylmethyl)-4-piperidinecarboxamide

  • Molecular FormulaC19H19Cl2N3O2
  • Average mass392.279 Da
  • Monoisotopic mass391.085419 Da
  • ChemSpider ID1110978

More details:

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

1-(2,4-Dichlorbenzoyl)-N-(3-pyridinylmethyl)-4-piperidincarboxamid [German] [ACD/IUPAC Name]
1-(2,4-Dichlorobenzoyl)-N-(3-pyridinylmethyl)-4-piperidinecarboxamide [ACD/IUPAC Name]
1-(2,4-Dichlorobenzoyl)-N-(3-pyridinylméthyl)-4-pipéridinecarboxamide [French] [ACD/IUPAC Name]
4-Piperidinecarboxamide, 1-(2,4-dichlorobenzoyl)-N-(3-pyridinylmethyl)- [ACD/Index Name]

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

MLS000099316 [DBID]
SMR000071462 [DBID]
ZINC01156332 [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: 656.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.7±3.0 kJ/mol
Flash Point: 351.1±31.5 °C
Index of Refraction: 1.610
Molar Refractivity: 101.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.84
ACD/LogD (pH 5.5): 2.75
ACD/BCF (pH 5.5): 69.99
ACD/KOC (pH 5.5): 704.45
ACD/LogD (pH 7.4): 2.80
ACD/BCF (pH 7.4): 78.53
ACD/KOC (pH 7.4): 790.48
Polar Surface Area: 62 Å2
Polarizability: 40.2±0.5 10-24cm3
Surface Tension: 56.4±3.0 dyne/cm
Molar Volume: 292.4±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) =  2.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  562.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.16E-012  (Modified Grain method)
    Subcooled liquid VP: 6.99E-010 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):  747.3
       log Kow used: 2.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  903.19 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.38E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.183E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.30  (KowWin est)
  Log Kaw used:  -13.860  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.160
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4617
   Biowin2 (Non-Linear Model)     :   0.0548
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5965  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3432  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1296
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5791
 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):  9.32E-008 Pa (6.99E-010 mm Hg)
  Log Koa (Koawin est  ): 16.160
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  32.2 
       Octanol/air (Koa) model:  3.55E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.7108 E-12 cm3/molecule-sec
      Half-Life =     0.229 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.748 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.095E+004
      Log Koc:  4.908 

 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 = 1.067 (BCF = 11.68)
       log Kow used: 2.30 (estimated)

 Volatilization from Water:
    Henry LC:  3.38E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.431E+012  hours   (1.43E+011 days)
    Half-Life from Model Lake : 3.743E+013  hours   (1.559E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.64  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.54  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       2.39e-006       5.5          1000       
   Water     16              4.32e+003    1000       
   Soil      83.9            8.64e+003    1000       
   Sediment  0.1             3.89e+004    0          
     Persistence Time: 3.96e+003 hr

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