ChemSpider 2D Image | 4-Phenyl-1-(4-phenyl-1,3-thiazol-2-yl)piperidine | C20H20N2S

4-Phenyl-1-(4-phenyl-1,3-thiazol-2-yl)piperidine

  • Molecular FormulaC20H20N2S
  • Average mass320.451 Da
  • Monoisotopic mass320.134705 Da
  • ChemSpider ID597616

More details:

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

4-Phenyl-1-(4-phenyl-1,3-thiazol-2-yl)piperidin [German] [ACD/IUPAC Name]
4-Phenyl-1-(4-phenyl-1,3-thiazol-2-yl)piperidine [ACD/IUPAC Name]
4-Phényl-1-(4-phényl-1,3-thiazol-2-yl)pipéridine [French] [ACD/IUPAC Name]
Piperidine, 4-phenyl-1-(4-phenyl-2-thiazolyl)- [ACD/Index Name]
309282-11-9 [RN]
4-PHENYL-2-(4-PHENYLPIPERIDIN-1-YL)-1,3-THIAZOLE
4-phenyl-2-(4-phenylpiperidyl)-1,3-thiazole
MFCD01629929

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

A2102/0088320 [DBID]
ZINC00052987 [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: 498.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.7±3.0 kJ/mol
    Flash Point: 255.2±31.5 °C
    Index of Refraction: 1.623
    Molar Refractivity: 96.6±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.61
    ACD/LogD (pH 5.5): 4.55
    ACD/BCF (pH 5.5): 1295.73
    ACD/KOC (pH 5.5): 4246.17
    ACD/LogD (pH 7.4): 5.04
    ACD/BCF (pH 7.4): 3970.59
    ACD/KOC (pH 7.4): 13011.86
    Polar Surface Area: 44 Å2
    Polarizability: 38.3±0.5 10-24cm3
    Surface Tension: 49.1±3.0 dyne/cm
    Molar Volume: 273.9±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) =  6.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  456.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.83E-009  (Modified Grain method)
    Subcooled liquid VP: 3.33E-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):  0.01838
       log Kow used: 6.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.37662 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.89E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.337E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.68  (KowWin est)
  Log Kaw used:  -7.799  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.479
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7006
   Biowin2 (Non-Linear Model)     :   0.6012
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2054  (months      )
   Biowin4 (Primary Survey Model) :   3.0386  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1665
   Biowin6 (MITI Non-Linear Model):   0.0065
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4136
 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):  4.44E-005 Pa (3.33E-007 mm Hg)
  Log Koa (Koawin est  ): 14.479
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0676 
       Octanol/air (Koa) model:  74 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.709 
       Mackay model           :  0.844 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.1271 E-12 cm3/molecule-sec
      Half-Life =     0.273 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.280 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.777 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.561E+005
      Log Koc:  5.659 

 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 = 4.443 (BCF = 2.776e+004)
       log Kow used: 6.68 (estimated)

 Volatilization from Water:
    Henry LC:  3.89E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.694E+006  hours   (1.123E+005 days)
    Half-Life from Model Lake : 2.939E+007  hours   (1.225E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.64  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.86  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       0.00364         6.56         1000       
   Water     1.47            1.44e+003    1000       
   Soil      43.4            2.88e+003    1000       
   Sediment  55.2            1.3e+004     0          
     Persistence Time: 5.86e+003 hr

    Click to predict properties on the Chemicalize site


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