ChemSpider 2D Image | (5E)-2-[4-(2-Methylphenyl)-1-piperazinyl]-5-{[5-(3-nitrophenyl)-2-furyl]methylene}-1,3-thiazol-4(5H)-one | C25H22N4O4S

(5E)-2-[4-(2-Methylphenyl)-1-piperazinyl]-5-{[5-(3-nitrophenyl)-2-furyl]methylene}-1,3-thiazol-4(5H)-one

  • Molecular FormulaC25H22N4O4S
  • Average mass474.532 Da
  • Monoisotopic mass474.136169 Da
  • ChemSpider ID1293153

  • Double-bond stereo - Double-bond stereo

More details:

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

(5E)-2-[4-(2-Methylphenyl)-1-piperazinyl]-5-{[5-(3-nitrophenyl)-2-furyl]methylen}-1,3-thiazol-4(5H)-on [German] [ACD/IUPAC Name]
(5E)-2-[4-(2-Methylphenyl)-1-piperazinyl]-5-{[5-(3-nitrophenyl)-2-furyl]methylene}-1,3-thiazol-4(5H)-one [ACD/IUPAC Name]
(5E)-2-[4-(2-Méthylphényl)-1-pipérazinyl]-5-{[5-(3-nitrophényl)-2-furyl]méthylène}-1,3-thiazol-4(5H)-one [French] [ACD/IUPAC Name]
(5E)-2-[4-(2-Methylphenyl)piperazin-1-yl]-5-{[5-(3-nitrophenyl)-2-furyl]methylene}-1,3-thiazol-4(5H)-one
4(5H)-Thiazolone, 2-[4-(2-methylphenyl)-1-piperazinyl]-5-[[5-(3-nitrophenyl)-2-furanyl]methylene]-, (5E)- [ACD/Index Name]
(5E)-2-[4-(2-methylphenyl)piperazin-1-yl]-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-4-one
(5E)-2-[4-(2-methylphenyl)piperazin-1-yl]-5-{[5-(3-nitrophenyl)furan-2-yl]methylidene}-1,3-thiazol-4(5H)-one
2-[4-(2-methylphenyl)piperazinyl]-5-{[5-(3-nitrophenyl)(2-furyl)]methylene}-1,3-thiazolin-4-one
374771-57-0 [RN]
5-[5-(3-Nitro-phenyl)-furan-2-ylmethylene]-2-(4-o-tolyl-piperazin-1-yl)-thiazol-4-one

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

A2978/0125540 [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: 665.0±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 97.8±3.0 kJ/mol
    Flash Point: 356.0±34.3 °C
    Index of Refraction: 1.698
    Molar Refractivity: 131.5±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.55
    ACD/LogD (pH 5.5): 4.02
    ACD/BCF (pH 5.5): 570.28
    ACD/KOC (pH 5.5): 2712.94
    ACD/LogD (pH 7.4): 4.30
    ACD/BCF (pH 7.4): 1086.24
    ACD/KOC (pH 7.4): 5167.48
    Polar Surface Area: 120 Å2
    Polarizability: 52.1±0.5 10-24cm3
    Surface Tension: 59.1±7.0 dyne/cm
    Molar Volume: 341.1±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) =  4.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  657.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  286.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.8E-015  (Modified Grain method)
    Subcooled liquid VP: 2.21E-012 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):  0.03125
       log Kow used: 4.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.27989 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.26E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.595E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.84  (KowWin est)
  Log Kaw used:  -17.034  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.874
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0660
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6513  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6982  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7633
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3325
 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):  2.95E-010 Pa (2.21E-012 mm Hg)
  Log Koa (Koawin est  ): 21.874
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.02E+004 
       Octanol/air (Koa) model:  1.84E+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 = 340.9871 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.585 Min
   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
   Reaction With Nitrate Radicals May Be Important!
   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    :  2.256E+007
      Log Koc:  7.353 

 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 = 3.026 (BCF = 1062)
       log Kow used: 4.84 (estimated)

 Volatilization from Water:
    Henry LC:  2.26E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.643E+015  hours   (2.351E+014 days)
    Half-Life from Model Lake : 6.156E+016  hours   (2.565E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              72.00  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    71.36  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       2.83e-007       0.712        1000       
   Water     3.15            4.32e+003    1000       
   Soil      86.2            8.64e+003    1000       
   Sediment  10.7            3.89e+004    0          
     Persistence Time: 9.11e+003 hr

    Click to predict properties on the Chemicalize site


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