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ChemSpider 2D Image | 4-(4-Phenyl-1,3-thiazol-2-yl)-1-piperazinecarboxamide | C14H16N4OS

4-(4-Phenyl-1,3-thiazol-2-yl)-1-piperazinecarboxamide

  • Molecular FormulaC14H16N4OS
  • Average mass288.368 Da
  • Monoisotopic mass288.104492 Da
  • ChemSpider ID4964907

More details:

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

1-Piperazinecarboxamide, 4-(4-phenyl-2-thiazolyl)- [ACD/Index Name]
4-(4-Phenyl-1,3-thiazol-2-yl)-1-piperazincarboxamid [German] [ACD/IUPAC Name]
4-(4-Phenyl-1,3-thiazol-2-yl)-1-piperazinecarboxamide [ACD/IUPAC Name]
4-(4-Phényl-1,3-thiazol-2-yl)-1-pipérazinecarboxamide [French] [ACD/IUPAC Name]
4-(4-phenyl-1,3-thiazol-2-yl)piperazine-1-carboxamide
4-(4-phenyl-1,3-thiazol-2-yl)piperazinecarboxamide
4-(4-Phenyl-thiazol-2-yl)-piperazine-1-carboxylic acid amide
MFCD07190019

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

BAS 13090990 [DBID]
ZINC04512282 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 504.3±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.4±3.0 kJ/mol
    Flash Point: 258.8±32.9 °C
    Index of Refraction: 1.642
    Molar Refractivity: 79.2±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.12
    ACD/LogD (pH 5.5): 1.21
    ACD/BCF (pH 5.5): 4.06
    ACD/KOC (pH 5.5): 75.47
    ACD/LogD (pH 7.4): 1.55
    ACD/BCF (pH 7.4): 8.92
    ACD/KOC (pH 7.4): 165.96
    Polar Surface Area: 91 Å2
    Polarizability: 31.4±0.5 10-24cm3
    Surface Tension: 61.8±3.0 dyne/cm
    Molar Volume: 219.2±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) =  2.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  473.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.78E-009  (Modified Grain method)
    Subcooled liquid VP: 1.26E-007 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):  140.4
       log Kow used: 2.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4034 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.54E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.810E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.35  (KowWin est)
  Log Kaw used:  -14.573  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.923
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5331
   Biowin2 (Non-Linear Model)     :   0.1809
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3291  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1486  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1024
   Biowin6 (MITI Non-Linear Model):   0.0069
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0732
 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):  1.68E-005 Pa (1.26E-007 mm Hg)
  Log Koa (Koawin est  ): 16.923
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.179 
       Octanol/air (Koa) model:  2.06E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.866 
       Mackay model           :  0.935 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.1604 E-12 cm3/molecule-sec
      Half-Life =     0.266 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.196 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.9 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4026
      Log Koc:  3.605 

 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 = 1.112 (BCF = 12.93)
       log Kow used: 2.35 (estimated)

 Volatilization from Water:
    Henry LC:  6.54E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.52E+013  hours   (6.334E+011 days)
    Half-Life from Model Lake : 1.658E+014  hours   (6.91E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.73  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.64  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       5.8e-009        6.39         1000       
   Water     17.7            900          1000       
   Soil      82.2            1.8e+003     1000       
   Sediment  0.112           8.1e+003     0          
     Persistence Time: 1.59e+003 hr

    Click to predict properties on the Chemicalize site


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