ChemSpider 2D Image | Methyl [(4Z)-1-(1,3-benzothiazol-2-yl)-5-oxo-4-{1-[(2,2,6,6-tetramethyl-4-piperidinyl)amino]ethylidene}-4,5-dihydro-1H-pyrazol-3-yl]acetate | C24H31N5O3S

Methyl [(4Z)-1-(1,3-benzothiazol-2-yl)-5-oxo-4-{1-[(2,2,6,6-tetramethyl-4-piperidinyl)amino]ethylidene}-4,5-dihydro-1H-pyrazol-3-yl]acetate

  • Molecular FormulaC24H31N5O3S
  • Average mass469.600 Da
  • Monoisotopic mass469.214752 Da
  • ChemSpider ID12268212
  • 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)-5-oxo-4-{1-[(2,2,6,6-tétraméthyl-4-pipéridinyl)amino]éthylidène}-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-5-oxo-4-[1-[(2,2,6,6-tetramethyl-4-piperidinyl)amino]ethylidene]-, methyl ester, (4Z)- [ACD/Index Name]
Methyl [(4Z)-1-(1,3-benzothiazol-2-yl)-5-oxo-4-{1-[(2,2,6,6-tetramethyl-4-piperidinyl)amino]ethylidene}-4,5-dihydro-1H-pyrazol-3-yl]acetate [ACD/IUPAC Name]
Methyl-[(4Z)-1-(1,3-benzothiazol-2-yl)-5-oxo-4-{1-[(2,2,6,6-tetramethyl-4-piperidinyl)amino]ethyliden}-4,5-dihydro-1H-pyrazol-3-yl]acetat [German] [ACD/IUPAC Name]
(Z)-methyl 2-(1-(benzo[d]thiazol-2-yl)-5-oxo-4-(1-((2,2,6,6-tetramethylpiperidin-4-yl)amino)ethylidene)-4,5-dihydro-1H-pyrazol-3-yl)acetate
{1-Benzothiazol-2-yl-5-oxo-4-[1-(2,2,6,6-tetramethyl-piperidin-4-ylamino)-ethylidene]-4,5-dihydro-1H-pyrazol-3-yl}-acetic acid methyl ester
727371-13-3 [RN]
methyl ((4Z)-1-(1,3-benzothiazol-2-yl)-5-oxo-4-{1-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]ethylidene}-4,5-dihydro-1H-pyrazol-3-yl)acetate
methyl [(4Z)-1-(1,3-benzothiazol-2-yl)-5-oxo-4-{1-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]ethylidene}-4,5-dihydro-1H-pyrazol-3-yl]acetate
methyl 2-[(4Z)-1-(1,3-benzothiazol-2-yl)-5-oxo-4-[1-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]ethylidene]pyrazol-3-yl]acetate

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 561.3±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.4±3.0 kJ/mol
    Flash Point: 293.3±32.9 °C
    Index of Refraction: 1.653
    Molar Refractivity: 130.0±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.07
    ACD/LogD (pH 5.5): 0.84
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.14
    ACD/LogD (pH 7.4): 1.24
    ACD/BCF (pH 7.4): 1.04
    ACD/KOC (pH 7.4): 5.38
    Polar Surface Area: 124 Å2
    Polarizability: 51.5±0.5 10-24cm3
    Surface Tension: 49.0±7.0 dyne/cm
    Molar Volume: 355.2±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) =  3.73
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  627.14  (Adapted Stein & Brown method)
        Melting Pt (deg C):  271.99  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.75E-014  (Modified Grain method)
        Subcooled liquid VP: 1.43E-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):  0.7337
           log Kow used: 3.73 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  315.41 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   4.97E-021  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.316E-014 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.73  (KowWin est)
      Log Kaw used:  -18.692  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  22.422
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6380
       Biowin2 (Non-Linear Model)     :   0.3086
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.9263  (months      )
       Biowin4 (Primary Survey Model) :   3.1788  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.0027
       Biowin6 (MITI Non-Linear Model):   0.0009
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.3397
     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):  1.91E-009 Pa (1.43E-011 mm Hg)
      Log Koa (Koawin est  ): 22.422
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.57E+003 
           Octanol/air (Koa) model:  6.49E+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 = 225.1764 E-12 cm3/molecule-sec
          Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.570 Hrs
       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    :  1.721E+006
          Log Koc:  6.236 
     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 = 2.170 (BCF = 148)
           log Kow used: 3.73 (estimated)
     Volatilization from Water:
        Henry LC:  4.97E-021 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.553E+017  hours   (1.064E+016 days)
        Half-Life from Model Lake : 2.785E+018  hours   (1.16E+017 days)
     Removal In Wastewater Treatment:
        Total removal:              19.41  percent
        Total biodegradation:        0.24  percent
        Total sludge adsorption:    19.17  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       2.79e-009       1.09         1000       
       Water     8.84            1.44e+003    1000       
       Soil      89.8            2.88e+003    1000       
       Sediment  1.36            1.3e+004     0          
         Persistence Time: 2.87e+003 hr

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