ChemSpider 2D Image | 2-(4-Phenyl-1-piperazinyl)-N-(4-phenyl-1,3-thiazol-2-yl)acetamide | C21H22N4OS

2-(4-Phenyl-1-piperazinyl)-N-(4-phenyl-1,3-thiazol-2-yl)acetamide

  • Molecular FormulaC21H22N4OS
  • Average mass378.491 Da
  • Monoisotopic mass378.151428 Da
  • ChemSpider ID4966040

More details:

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

1-Piperazineacetamide, 4-phenyl-N-(4-phenyl-2-thiazolyl)- [ACD/Index Name]
1-piperazineacetamide, 4-phenyl-N-[(2E)-4-phenyl-2(3H)-thiazolylidene]-
2-(4-Phenyl-1-piperazinyl)-N-(4-phenyl-1,3-thiazol-2-yl)acetamid [German] [ACD/IUPAC Name]
2-(4-Phenyl-1-piperazinyl)-N-(4-phenyl-1,3-thiazol-2-yl)acetamide [ACD/IUPAC Name]
2-(4-Phényl-1-pipérazinyl)-N-(4-phényl-1,3-thiazol-2-yl)acétamide [French] [ACD/IUPAC Name]
2-(4-phenylpiperazin-1-yl)-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
2-(4-Phenyl-piperazin-1-yl)-N-(4-phenyl-thiazol-2-yl)-acetamide
2-(4-phenylpiperazin-1-yl)-N-[(2E)-4-phenyl-1,3-thiazol-2(3H)-ylidene]acetamide
725225-01-4 [RN]
MFCD06050031
More...

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.653
    Molar Refractivity: 109.6±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.46
    ACD/LogD (pH 5.5): 2.83
    ACD/BCF (pH 5.5): 59.33
    ACD/KOC (pH 5.5): 436.57
    ACD/LogD (pH 7.4): 3.38
    ACD/BCF (pH 7.4): 211.74
    ACD/KOC (pH 7.4): 1558.05
    Polar Surface Area: 77 Å2
    Polarizability: 43.5±0.5 10-24cm3
    Surface Tension: 58.3±3.0 dyne/cm
    Molar Volume: 299.3±3.0 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) =  3.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  581.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.81E-013  (Modified Grain method)
    Subcooled liquid VP: 2.23E-010 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):  1.806
       log Kow used: 3.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  69.249 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.27E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.154E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.94  (KowWin est)
  Log Kaw used:  -16.032  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.972
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6232
   Biowin2 (Non-Linear Model)     :   0.3723
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8430  (months      )
   Biowin4 (Primary Survey Model) :   2.9409  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2382
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9489
 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):  2.97E-008 Pa (2.23E-010 mm Hg)
  Log Koa (Koawin est  ): 19.972
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  101 
       Octanol/air (Koa) model:  2.3E+007 
   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 = 266.4652 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.901 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  2.973E+005
      Log Koc:  5.473 

 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 = 2.331 (BCF = 214.4)
       log Kow used: 3.94 (estimated)

 Volatilization from Water:
    Henry LC:  2.27E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.018E+014  hours   (2.091E+013 days)
    Half-Life from Model Lake : 5.474E+015  hours   (2.281E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              27.40  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.10  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       7.18e-008       0.963        1000       
   Water     8.57            1.44e+003    1000       
   Soil      89.2            2.88e+003    1000       
   Sediment  2.22            1.3e+004     0          
     Persistence Time: 2.91e+003 hr

    Click to predict properties on the Chemicalize site


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