ChemSpider 2D Image | Ethyl N-{3-[4-(3-chlorophenyl)-1-piperazinyl]-4-cyano-1,2-thiazol-5-yl}glycinate | C18H20ClN5O2S

Ethyl N-{3-[4-(3-chlorophenyl)-1-piperazinyl]-4-cyano-1,2-thiazol-5-yl}glycinate

  • Molecular FormulaC18H20ClN5O2S
  • Average mass405.902 Da
  • Monoisotopic mass405.102631 Da
  • ChemSpider ID2959722

More details:

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

Ethyl N-{3-[4-(3-chlorophenyl)-1-piperazinyl]-4-cyano-1,2-thiazol-5-yl}glycinate [ACD/IUPAC Name]
Ethyl-N-{3-[4-(3-chlorphenyl)-1-piperazinyl]-4-cyan-1,2-thiazol-5-yl}glycinat [German] [ACD/IUPAC Name]
Glycine, N-[3-[4-(3-chlorophenyl)-1-piperazinyl]-4-cyano-5-isothiazolyl]-, ethyl ester [ACD/Index Name]
N-{3-[4-(3-Chlorophényl)-1-pipérazinyl]-4-cyano-1,2-thiazol-5-yl}glycinate d'éthyle [French] [ACD/IUPAC Name]
338966-47-5 [RN]
ETHYL 2-((3-(4-(3-CHLOROPHENYL)PIPERAZINO)-4-CYANO-5-ISOTHIAZOLYL)AMINO)ACETATE
ethyl 2-({3-[4-(3-chlorophenyl)piperazin-1-yl]-4-cyano-1,2-thiazol-5-yl}amino)acetate
ethyl 2-({3-[4-(3-chlorophenyl)piperazino]-4-cyano-5-isothiazolyl}amino)acetate
ETHYL-2-((3-(4-(3-CHLOROPHENYL)PIPERAZINO)-4-CYANO-5-ISOTHIAZOLYL)AMINO)ACETATE
MFCD00243978 [MDL number]

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

ZINC03134572 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 550.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.1±3.0 kJ/mol
    Flash Point: 286.9±30.1 °C
    Index of Refraction: 1.648
    Molar Refractivity: 105.1±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 2.84
    ACD/LogD (pH 5.5): 2.90
    ACD/BCF (pH 5.5): 69.29
    ACD/KOC (pH 5.5): 498.43
    ACD/LogD (pH 7.4): 3.46
    ACD/BCF (pH 7.4): 248.10
    ACD/KOC (pH 7.4): 1784.53
    Polar Surface Area: 110 Å2
    Polarizability: 41.7±0.5 10-24cm3
    Surface Tension: 71.2±5.0 dyne/cm
    Molar Volume: 288.6±5.0 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) =  3.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  523.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.15E-011  (Modified Grain method)
    Subcooled liquid VP: 6.89E-009 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):  2.364
       log Kow used: 3.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.3174 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.62E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.164E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.29  (KowWin est)
  Log Kaw used:  -14.179  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.469
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2088
   Biowin2 (Non-Linear Model)     :   0.0832
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5089  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5762  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1902
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7112
 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):  9.19E-007 Pa (6.89E-009 mm Hg)
  Log Koa (Koawin est  ): 17.469
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.27 
       Octanol/air (Koa) model:  7.23E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 151.5861 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.847 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.476E+004
      Log Koc:  4.169 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.548E+000  L/mol-sec
  Kb Half-Life at pH 8:       5.182  days   
  Kb Half-Life at pH 7:      51.818  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.834 (BCF = 68.28)
       log Kow used: 3.29 (estimated)

 Volatilization from Water:
    Henry LC:  1.62E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.281E+012  hours   (3.034E+011 days)
    Half-Life from Model Lake : 7.943E+013  hours   (3.31E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               9.07  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.91  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       5.84e-008       1.69         1000       
   Water     5.42            4.32e+003    1000       
   Soil      94.3            8.64e+003    1000       
   Sediment  0.329           3.89e+004    0          
     Persistence Time: 7.21e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement