ChemSpider 2D Image | Ethyl [2-({[4-(4-chlorobenzyl)-1-piperazinyl]acetyl}amino)-1,3-thiazol-4-yl]acetate | C20H25ClN4O3S

Ethyl [2-({[4-(4-chlorobenzyl)-1-piperazinyl]acetyl}amino)-1,3-thiazol-4-yl]acetate

  • Molecular FormulaC20H25ClN4O3S
  • Average mass436.956 Da
  • Monoisotopic mass436.133575 Da
  • ChemSpider ID12789791

More details:

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

[2-({2-[4-(4-Chlorobenzyl)-1-pipérazinyl]acétyl}amino)-1,3-thiazol-4-yl]acétate d'éthyle [French] [ACD/IUPAC Name]
4-Thiazoleacetic acid, 2-[[2-[4-[(4-chlorophenyl)methyl]-1-piperazinyl]acetyl]amino]-, ethyl ester [ACD/Index Name]
Ethyl [2-({[4-(4-chlorobenzyl)-1-piperazinyl]acetyl}amino)-1,3-thiazol-4-yl]acetate [ACD/IUPAC Name]
Ethyl-[2-({[4-(4-chlorbenzyl)-1-piperazinyl]acetyl}amino)-1,3-thiazol-4-yl]acetat [German] [ACD/IUPAC Name]
(2-{2-[4-(4-Chloro-benzyl)-piperazin-1-yl]-acetylamino}-thiazol-4-yl)-acetic acid ethyl ester
ethyl [2-({[4-(4-chlorobenzyl)piperazin-1-yl]acetyl}amino)-1,3-thiazol-4-yl]acetate
ethyl 2-(2-(2-(4-(4-chlorobenzyl)piperazin-1-yl)acetamido)thiazol-4-yl)acetate
MFCD06054123

    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: 1.617
    Molar Refractivity: 115.2±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 2.82
    ACD/LogD (pH 5.5): 1.98
    ACD/BCF (pH 5.5): 12.02
    ACD/KOC (pH 5.5): 120.47
    ACD/LogD (pH 7.4): 2.75
    ACD/BCF (pH 7.4): 69.60
    ACD/KOC (pH 7.4): 697.45
    Polar Surface Area: 103 Å2
    Polarizability: 45.7±0.5 10-24cm3
    Surface Tension: 59.8±3.0 dyne/cm
    Molar Volume: 329.4±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) =  2.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  586.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.57E-013  (Modified Grain method)
    Subcooled liquid VP: 1.69E-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):  5.216
       log Kow used: 2.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3621.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.63E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.140E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.97  (KowWin est)
  Log Kaw used:  -18.969  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.939
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3856
   Biowin2 (Non-Linear Model)     :   0.0903
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5285  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8418  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1731
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.2258
 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):  2.25E-008 Pa (1.69E-010 mm Hg)
  Log Koa (Koawin est  ): 21.939
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  133 
       Octanol/air (Koa) model:  2.13E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 194.7740 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.659 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.702E+004
      Log Koc:  4.432 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.026E-001  L/mol-sec
  Kb Half-Life at pH 8:      39.599  days   
  Kb Half-Life at pH 7:       1.084  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.588 (BCF = 38.76)
       log Kow used: 2.97 (estimated)

 Volatilization from Water:
    Henry LC:  2.63E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.653E+017  hours   (1.939E+016 days)
    Half-Life from Model Lake : 5.077E+018  hours   (2.115E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               5.44  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.32  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       5.05e-011       1.32         1000       
   Water     7.05            4.32e+003    1000       
   Soil      92.8            8.64e+003    1000       
   Sediment  0.184           3.89e+004    0          
     Persistence Time: 6.4e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement