ChemSpider 2D Image | N-[5-(2-Chlorobenzyl)-1,3-thiazol-2-yl]-2-(1-piperidinyl)acetamide | C17H20ClN3OS

N-[5-(2-Chlorobenzyl)-1,3-thiazol-2-yl]-2-(1-piperidinyl)acetamide

  • Molecular FormulaC17H20ClN3OS
  • Average mass349.878 Da
  • Monoisotopic mass349.101563 Da
  • ChemSpider ID2408982

More details:

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

1-Piperidineacetamide, N-[5-[(2-chlorophenyl)methyl]-2-thiazolyl]- [ACD/Index Name]
N-[5-(2-Chlorbenzyl)-1,3-thiazol-2-yl]-2-(1-piperidinyl)acetamid [German] [ACD/IUPAC Name]
N-[5-(2-Chlorobenzyl)-1,3-thiazol-2-yl]-2-(1-piperidinyl)acetamide [ACD/IUPAC Name]
N-[5-(2-Chlorobenzyl)-1,3-thiazol-2-yl]-2-(1-pipéridinyl)acétamide [French] [ACD/IUPAC Name]
N-[5-(2-chlorobenzyl)-1,3-thiazol-2-yl]-2-(piperidin-1-yl)acetamide
496021-56-8 [RN]
N-[5-(2-Chloro-benzyl)-thiazol-2-yl]-2-piperidin-1-yl-acetamide
N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-piperidin-1-ylacetamide
N-{5-[(2-chlorophenyl)methyl](1,3-thiazol-2-yl)}-2-piperidylacetamide

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

BAS 07776591 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.628
    Molar Refractivity: 95.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.59
    ACD/LogD (pH 5.5): 2.02
    ACD/BCF (pH 5.5): 6.84
    ACD/KOC (pH 5.5): 37.93
    ACD/LogD (pH 7.4): 3.41
    ACD/BCF (pH 7.4): 165.55
    ACD/KOC (pH 7.4): 917.56
    Polar Surface Area: 73 Å2
    Polarizability: 38.0±0.5 10-24cm3
    Surface Tension: 57.6±3.0 dyne/cm
    Molar Volume: 270.1±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) =  4.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  511.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21E-010  (Modified Grain method)
    Subcooled liquid VP: 1.39E-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):  0.5822
       log Kow used: 4.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  97.001 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.96E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.568E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.72  (KowWin est)
  Log Kaw used:  -12.917  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.637
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4581
   Biowin2 (Non-Linear Model)     :   0.0507
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8355  (months      )
   Biowin4 (Primary Survey Model) :   3.0265  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1473
   Biowin6 (MITI Non-Linear Model):   0.0035
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3819
 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):  1.85E-006 Pa (1.39E-008 mm Hg)
  Log Koa (Koawin est  ): 17.637
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.62 
       Octanol/air (Koa) model:  1.06E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.983 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 102.5468 E-12 cm3/molecule-sec
      Half-Life =     0.104 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.252 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.166E+004
      Log Koc:  4.620 

 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 = 2.932 (BCF = 854.2)
       log Kow used: 4.72 (estimated)

 Volatilization from Water:
    Henry LC:  2.96E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   3.7E+011  hours   (1.542E+010 days)
    Half-Life from Model Lake : 4.036E+012  hours   (1.682E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              66.90  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    66.29  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       1.16e-006       2.5          1000       
   Water     7.11            1.44e+003    1000       
   Soil      81.2            2.88e+003    1000       
   Sediment  11.6            1.3e+004     0          
     Persistence Time: 3.23e+003 hr

    Click to predict properties on the Chemicalize site


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