ChemSpider 2D Image | Methyl [(4Z)-1-(1,3-benzothiazol-2-yl)-4-(1-{[2-(4-morpholinyl)ethyl]amino}ethylidene)-5-oxo-4,5-dihydro-1H-pyrazol-3-yl]acetate | C21H25N5O4S

Methyl [(4Z)-1-(1,3-benzothiazol-2-yl)-4-(1-{[2-(4-morpholinyl)ethyl]amino}ethylidene)-5-oxo-4,5-dihydro-1H-pyrazol-3-yl]acetate

  • Molecular FormulaC21H25N5O4S
  • Average mass443.519 Da
  • Monoisotopic mass443.162720 Da
  • ChemSpider ID12267080

  • Double-bond stereo - Double-bond stereo

More details:

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

[(4Z)-1-(1,3-Benzothiazol-2-yl)-4-(1-{[2-(4-morpholinyl)éthyl]amino}éthylidène)-5-oxo-4,5-dihydro-1H-pyrazol-3-yl]acétate de méthyle [French] [ACD/IUPAC Name]
1H-Pyrazole-3-acetic acid, 1-(2-benzothiazolyl)-4,5-dihydro-4-[1-[[2-(4-morpholinyl)ethyl]amino]ethylidene]-5-oxo-, methyl ester, (4Z)- [ACD/Index Name]
Methyl [(4Z)-1-(1,3-benzothiazol-2-yl)-4-(1-{[2-(4-morpholinyl)ethyl]amino}ethylidene)-5-oxo-4,5-dihydro-1H-pyrazol-3-yl]acetate [ACD/IUPAC Name]
Methyl-[(4Z)-1-(1,3-benzothiazol-2-yl)-4-(1-{[2-(4-morpholinyl)ethyl]amino}ethyliden)-5-oxo-4,5-dihydro-1H-pyrazol-3-yl]acetat [German] [ACD/IUPAC Name]
{1-Benzothiazol-2-yl-4-[1-(2-morpholin-4-yl-ethylamino)-ethylidene]-5-oxo-4,5-dihydro-1H-pyrazol-3-yl}-acetic acid methyl ester
727370-32-3 [RN]
methyl ((4Z)-1-(1,3-benzothiazol-2-yl)-4-{1-[(2-morpholin-4-ylethyl)amino]ethylidene}-5-oxo-4,5-dihydro-1H-pyrazol-3-yl)acetate
methyl [(4Z)-1-(1,3-benzothiazol-2-yl)-4-(1-{[2-(morpholin-4-yl)ethyl]amino}ethylidene)-5-oxo-4,5-dihydro-1H-pyrazol-3-yl]acetate
methyl 2-[(4Z)-1-(1,3-benzothiazol-2-yl)-4-[1-(2-morpholin-4-ylethylamino)ethylidene]-5-oxopyrazol-3-yl]acetate

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 577.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.5±3.0 kJ/mol
    Flash Point: 303.3±32.9 °C
    Index of Refraction: 1.681
    Molar Refractivity: 118.1±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 2.57
    ACD/LogD (pH 5.5): 0.48
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 8.14
    ACD/LogD (pH 7.4): 1.96
    ACD/BCF (pH 7.4): 16.83
    ACD/KOC (pH 7.4): 242.15
    Polar Surface Area: 125 Å2
    Polarizability: 46.8±0.5 10-24cm3
    Surface Tension: 56.8±7.0 dyne/cm
    Molar Volume: 312.4±7.0 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) =  1.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  612.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8E-014  (Modified Grain method)
    Subcooled liquid VP: 3.44E-011 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):  92.08
       log Kow used: 1.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  64547 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.10E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.070E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.46  (KowWin est)
  Log Kaw used:  -20.897  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.357
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3118
   Biowin2 (Non-Linear Model)     :   0.0229
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1202  (months      )
   Biowin4 (Primary Survey Model) :   3.1823  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0528
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0898
 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):  4.59E-009 Pa (3.44E-011 mm Hg)
  Log Koa (Koawin est  ): 22.357
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  654 
       Octanol/air (Koa) model:  5.58E+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 = 293.5725 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.232 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   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    :  4.238E+004
      Log Koc:  4.627 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.049E-003  L/mol-sec
  Kb Half-Life at pH 8:       5.424  years  
  Kb Half-Life at pH 7:      54.237  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.427 (BCF = 2.673)
       log Kow used: 1.46 (estimated)

 Volatilization from Water:
    Henry LC:  3.1E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.977E+019  hours   (1.657E+018 days)
    Half-Life from Model Lake : 4.339E+020  hours   (1.808E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       1.36e-011       0.844        1000       
   Water     35.5            1.44e+003    1000       
   Soil      64.4            2.88e+003    1000       
   Sediment  0.0891          1.3e+004     0          
     Persistence Time: 1.47e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement