ChemSpider 2D Image | 1-(3,4-Dichlorobenzyl)-N-isopropyl-4-piperidinecarboxamide | C16H22Cl2N2O

1-(3,4-Dichlorobenzyl)-N-isopropyl-4-piperidinecarboxamide

  • Molecular FormulaC16H22Cl2N2O
  • Average mass329.265 Da
  • Monoisotopic mass328.110931 Da
  • ChemSpider ID935090

More details:

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

1-(3,4-Dichlorbenzyl)-N-isopropyl-4-piperidincarboxamid [German] [ACD/IUPAC Name]
1-(3,4-Dichlorobenzyl)-N-isopropyl-4-piperidinecarboxamide [ACD/IUPAC Name]
1-(3,4-Dichlorobenzyl)-N-isopropyl-4-pipéridinecarboxamide [French] [ACD/IUPAC Name]
1-(3,4-Dichlorobenzyl)-N-isopropylpiperidine-4-carboxamide
4-Piperidinecarboxamide, 1-[(3,4-dichlorophenyl)methyl]-N-(1-methylethyl)- [ACD/Index Name]
1-(3,4-dichlorobenzyl)-N-(propan-2-yl)piperidine-4-carboxamide
1-(3,4-Dichloro-benzyl)-piperidine-4-carboxylic acid isopropylamide
1-[(3,4-dichlorophenyl)methyl]-N-propan-2-ylpiperidine-4-carboxamide
754998-62-4 [RN]

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

BAS 11101261 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 470.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.3±3.0 kJ/mol
    Flash Point: 238.2±28.7 °C
    Index of Refraction: 1.554
    Molar Refractivity: 87.6±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.92
    ACD/LogD (pH 5.5): 1.92
    ACD/BCF (pH 5.5): 7.09
    ACD/KOC (pH 5.5): 50.63
    ACD/LogD (pH 7.4): 3.32
    ACD/BCF (pH 7.4): 179.06
    ACD/KOC (pH 7.4): 1279.28
    Polar Surface Area: 32 Å2
    Polarizability: 34.7±0.5 10-24cm3
    Surface Tension: 44.3±3.0 dyne/cm
    Molar Volume: 273.2±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) =  3.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  447.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-008  (Modified Grain method)
    Subcooled liquid VP: 5.54E-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):  5.679
       log Kow used: 3.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  289.18 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.81E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.239E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.70  (KowWin est)
  Log Kaw used:  -10.397  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.097
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2308
   Biowin2 (Non-Linear Model)     :   0.0053
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7493  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9594  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2028
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6704
 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-005 Pa (5.54E-007 mm Hg)
  Log Koa (Koawin est  ): 14.097
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0406 
       Octanol/air (Koa) model:  30.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.595 
       Mackay model           :  0.765 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 122.0000 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.052 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.68 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.048E+004
      Log Koc:  4.607 

 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 = 2.151 (BCF = 141.6)
       log Kow used: 3.70 (estimated)

 Volatilization from Water:
    Henry LC:  9.81E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.083E+009  hours   (4.512E+007 days)
    Half-Life from Model Lake : 1.181E+010  hours   (4.923E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              18.44  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.21  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       5.17e-006       2.1          1000       
   Water     4.43            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.841           3.89e+004    0          
     Persistence Time: 7.83e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement