Found 2258 results

Search term: MF = 'C_{21}H_{21}N_{3}OS'
ChemSpider 2D Image | 5-Benzylidene-2-(4-benzyl-piperazin-1-yl)-thiazol-4-one | C21H21N3OS

5-Benzylidene-2-(4-benzyl-piperazin-1-yl)-thiazol-4-one

  • Molecular FormulaC21H21N3OS
  • Average mass363.476 Da
  • Monoisotopic mass363.140533 Da
  • ChemSpider ID1308674

  • Double-bond stereo - Double-bond stereo

More details:

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

(5Z)-5-Benzyliden-2-(4-benzyl-1-piperazinyl)-1,3-thiazol-4(5H)-on [German] [ACD/IUPAC Name]
(5Z)-5-Benzylidene-2-(4-benzyl-1-piperazinyl)-1,3-thiazol-4(5H)-one [ACD/IUPAC Name]
(5Z)-5-Benzylidène-2-(4-benzyl-1-pipérazinyl)-1,3-thiazol-4(5H)-one [French] [ACD/IUPAC Name]
(5Z)-5-Benzylidene-2-(4-benzylpiperazin-1-yl)-1,3-thiazol-4(5H)-one
4(5H)-Thiazolone, 5-(phenylmethylene)-2-[4-(phenylmethyl)-1-piperazinyl]-, (5Z)- [ACD/Index Name]
5-Benzylidene-2-(4-benzyl-piperazin-1-yl)-thiazol-4-one
(5Z)-5-benzylidene-2-(4-benzylpiperazin-1-yl)-1,3-thiazol-4-one
1253795-52-6 [RN]
5-(phenylmethylene)-2-[4-benzylpiperazinyl]-1,3-thiazolin-4-one
IDWZTYJIYGMXOX-CYVLTUHYSA-N

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

AG-690/40719583 [DBID]
BAS 01126979 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 513.3±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.5±3.0 kJ/mol
    Flash Point: 264.2±32.9 °C
    Index of Refraction: 1.660
    Molar Refractivity: 108.8±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.38
    ACD/LogD (pH 5.5): 3.02
    ACD/BCF (pH 5.5): 93.38
    ACD/KOC (pH 5.5): 686.91
    ACD/LogD (pH 7.4): 3.42
    ACD/BCF (pH 7.4): 232.62
    ACD/KOC (pH 7.4): 1711.13
    Polar Surface Area: 61 Å2
    Polarizability: 43.1±0.5 10-24cm3
    Surface Tension: 51.5±7.0 dyne/cm
    Molar Volume: 294.6±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) =  2.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  524.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.97E-011  (Modified Grain method)
    Subcooled liquid VP: 6.7E-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):  16.59
       log Kow used: 2.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  61.58 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.33E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.433E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.92  (KowWin est)
  Log Kaw used:  -15.021  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.941
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6254
   Biowin2 (Non-Linear Model)     :   0.3149
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1851  (months      )
   Biowin4 (Primary Survey Model) :   3.0451  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3425
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3176
 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):  8.93E-007 Pa (6.7E-009 mm Hg)
  Log Koa (Koawin est  ): 17.941
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.36 
       Octanol/air (Koa) model:  2.14E+005 
   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 = 222.2155 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.578 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): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.692E+006
      Log Koc:  6.671 

 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 = 1.546 (BCF = 35.13)
       log Kow used: 2.92 (estimated)

 Volatilization from Water:
    Henry LC:  2.33E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.791E+013  hours   (1.996E+012 days)
    Half-Life from Model Lake : 5.226E+014  hours   (2.178E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               5.06  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.95  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       2.36e-008       1.06         1000       
   Water     11.1            1.44e+003    1000       
   Soil      88.6            2.88e+003    1000       
   Sediment  0.231           1.3e+004     0          
     Persistence Time: 2.64e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement