ChemSpider 2D Image | (5Z)-5-(4-Nitrobenzylidene)-2-{4-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]-1-piperazinyl}-1,3-thiazol-4(5H)-one | C21H24N6O3S

(5Z)-5-(4-Nitrobenzylidene)-2-{4-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]-1-piperazinyl}-1,3-thiazol-4(5H)-one

  • Molecular FormulaC21H24N6O3S
  • Average mass440.519 Da
  • Monoisotopic mass440.163055 Da
  • ChemSpider ID12555479

  • Double-bond stereo - Double-bond stereo

More details:

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

(5Z)-5-(4-Nitrobenzyliden)-2-{4-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]-1-piperazinyl}-1,3-thiazol-4(5H)-on [German] [ACD/IUPAC Name]
(5Z)-5-(4-Nitrobenzylidene)-2-{4-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]-1-piperazinyl}-1,3-thiazol-4(5H)-one [ACD/IUPAC Name]
(5Z)-5-(4-Nitrobenzylidène)-2-{4-[(1,3,5-triméthyl-1H-pyrazol-4-yl)méthyl]-1-pipérazinyl}-1,3-thiazol-4(5H)-one [French] [ACD/IUPAC Name]
4(5H)-Thiazolone, 5-[(4-nitrophenyl)methylene]-2-[4-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]-1-piperazinyl]-, (5Z)- [ACD/Index Name]
(5Z)-5-(4-nitrobenzylidene)-2-{4-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}-1,3-thiazol-4(5H)-one
5-(4-Nitro-benzylidene)-2-[4-(1,3,5-trimethyl-1H-pyrazol-4-ylmethyl)-piperazin-1-yl]-thiazol-4-one
5-(4-nitrobenzylidene)-2-{4-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]-1-piperazinyl}-1,3-thiazol-4(5H)-one [ACD/IUPAC Name]
5-[(4-nitrophenyl)methylene]-2-{4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazinyl}-1,3-thiazolin-4-one

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

Density: 1.4±0.1 g/cm3
Boiling Point: 593.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.5±3.0 kJ/mol
Flash Point: 312.6±32.9 °C
Index of Refraction: 1.700
Molar Refractivity: 120.9±0.5 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.03
ACD/LogD (pH 5.5): 2.23
ACD/BCF (pH 5.5): 23.86
ACD/KOC (pH 5.5): 266.53
ACD/LogD (pH 7.4): 2.58
ACD/BCF (pH 7.4): 53.66
ACD/KOC (pH 7.4): 599.38
Polar Surface Area: 125 Å2
Polarizability: 47.9±0.5 10-24cm3
Surface Tension: 58.8±7.0 dyne/cm
Molar Volume: 312.7±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) =  2.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  610.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.21E-014  (Modified Grain method)
    Subcooled liquid VP: 3.86E-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):  11.53
       log Kow used: 2.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  146.53 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.64E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.630E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.09  (KowWin est)
  Log Kaw used:  -19.174  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.264
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1369
   Biowin2 (Non-Linear Model)     :   0.0011
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6516  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6787  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7252
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2186
 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):  5.15E-009 Pa (3.86E-011 mm Hg)
  Log Koa (Koawin est  ): 21.264
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  583 
       Octanol/air (Koa) model:  4.51E+008 
   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 = 252.1744 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.509 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 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    :  1.437E+006
      Log Koc:  6.158 

 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 = 0.906 (BCF = 8.051)
       log Kow used: 2.09 (estimated)

 Volatilization from Water:
    Henry LC:  1.64E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.493E+017  hours   (3.122E+016 days)
    Half-Life from Model Lake : 8.174E+018  hours   (3.406E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               2.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.24  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       2.88e-010       0.945        1000       
   Water     20.9            4.32e+003    1000       
   Soil      79              8.64e+003    1000       
   Sediment  0.0955          3.89e+004    0          
     Persistence Time: 3.26e+003 hr

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