ChemSpider 2D Image | 2-Methyl-2-propanyl 2-(4-chlorophenyl)-4-[(4-phenyl-1-piperazinyl)carbonyl]-1,3-thiazolidine-3-carboxylate | C25H30ClN3O3S

2-Methyl-2-propanyl 2-(4-chlorophenyl)-4-[(4-phenyl-1-piperazinyl)carbonyl]-1,3-thiazolidine-3-carboxylate

  • Molecular FormulaC25H30ClN3O3S
  • Average mass488.042 Da
  • Monoisotopic mass487.169647 Da
  • ChemSpider ID4270242

More details:

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

2-(4-Chlorophényl)-4-[(4-phényl-1-pipérazinyl)carbonyl]-1,3-thiazolidine-3-carboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl 2-(4-chlorophenyl)-4-[(4-phenyl-1-piperazinyl)carbonyl]-1,3-thiazolidine-3-carboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-2-(4-chlorphenyl)-4-[(4-phenyl-1-piperazinyl)carbonyl]-1,3-thiazolidin-3-carboxylat [German] [ACD/IUPAC Name]
3-Thiazolidinecarboxylic acid, 2-(4-chlorophenyl)-4-[(4-phenyl-1-piperazinyl)carbonyl]-, 1,1-dimethylethyl ester [ACD/Index Name]
1032099-66-3 [RN]
2-(4-Chloro-phenyl)-4-(4-phenyl-piperazine-1-carbonyl)-thiazolidine-3-carboxylic acid tert-butyl ester
tert-butyl 2-(4-chlorophenyl)-4-(4-phenylpiperazine-1-carbonyl)-1,3-thiazolidine-3-carboxylate
tert-butyl 2-(4-chlorophenyl)-4-(4-phenylpiperazine-1-carbonyl)thiazolidine-3-carboxylate
tert-butyl 2-(4-chlorophenyl)-4-[(4-phenylpiperazin-1-yl)carbonyl]-1,3-thiazolidine-3-carboxylate

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 655.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 96.5±3.0 kJ/mol
    Flash Point: 350.0±31.5 °C
    Index of Refraction: 1.608
    Molar Refractivity: 132.3±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.81
    ACD/LogD (pH 5.5): 4.87
    ACD/BCF (pH 5.5): 2976.48
    ACD/KOC (pH 5.5): 10656.01
    ACD/LogD (pH 7.4): 4.88
    ACD/BCF (pH 7.4): 2987.86
    ACD/KOC (pH 7.4): 10696.77
    Polar Surface Area: 78 Å2
    Polarizability: 52.5±0.5 10-24cm3
    Surface Tension: 52.7±3.0 dyne/cm
    Molar Volume: 382.6±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) =  4.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  577.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03E-012  (Modified Grain method)
    Subcooled liquid VP: 2.79E-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):  0.1794
       log Kow used: 4.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1658 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.26E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.687E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.31  (KowWin est)
  Log Kaw used:  -10.422  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.732
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3614
   Biowin2 (Non-Linear Model)     :   0.0123
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3682  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9408  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4912
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9501
 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):  3.72E-008 Pa (2.79E-010 mm Hg)
  Log Koa (Koawin est  ): 14.732
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  80.6 
       Octanol/air (Koa) model:  132 
   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 = 298.3034 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.816 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  4.235E+005
      Log Koc:  5.627 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.939E-017  L/mol-sec
  Kb Half-Life at pH 8: 3.165E+014  years  
  Kb Half-Life at pH 7: 3.165E+015  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.616 (BCF = 412.9)
       log Kow used: 4.31 (estimated)

 Volatilization from Water:
    Henry LC:  9.26E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.397E+009  hours   (5.82E+007 days)
    Half-Life from Model Lake : 1.524E+010  hours   (6.349E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              45.81  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    45.36  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       0.00407         0.861        1000       
   Water     4.84            4.32e+003    1000       
   Soil      90.5            8.64e+003    1000       
   Sediment  4.62            3.89e+004    0          
     Persistence Time: 6.11e+003 hr

    Click to predict properties on the Chemicalize site


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