ChemSpider 2D Image | N-(5-Ethyl-4-phenyl-1,3-thiazol-2-yl)-1-(2-furoyl)-4-piperidinecarboxamide | C22H23N3O3S

N-(5-Ethyl-4-phenyl-1,3-thiazol-2-yl)-1-(2-furoyl)-4-piperidinecarboxamide

  • Molecular FormulaC22H23N3O3S
  • Average mass409.501 Da
  • Monoisotopic mass409.146027 Da
  • ChemSpider ID4966284

More details:






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

4-Piperidinecarboxamide, N-(5-ethyl-4-phenyl-2-thiazolyl)-1-(2-furanylcarbonyl)- [ACD/Index Name]
N-(5-Ethyl-4-phenyl-1,3-thiazol-2-yl)-1-(2-furoyl)-4-piperidincarboxamid [German] [ACD/IUPAC Name]
N-(5-Ethyl-4-phenyl-1,3-thiazol-2-yl)-1-(2-furoyl)-4-piperidinecarboxamide [ACD/IUPAC Name]
N-(5-Éthyl-4-phényl-1,3-thiazol-2-yl)-1-(2-furoyl)-4-pipéridinecarboxamide [French] [ACD/IUPAC Name]
N-(5-Ethyl-4-phenyl-1,3-thiazol-2-yl)-1-(2-furoyl)piperidine-4-carboxamide
1-(Furan-2-carbonyl)-piperidine-4-carboxylic acid (5-ethyl-4-phenyl-thiazol-2-yl)-amide
887682-48-6 [RN]
MFCD07401162
N-(5-ethyl-4-phenyl(1,3-thiazol-2-yl))[1-(2-furylcarbonyl)(4-piperidyl)]carboxamide
N-(5-ethyl-4-phenyl-1,3-thiazol-2-yl)-1-(furan-2-carbonyl)piperidine-4-carboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ASN 13781244 [DBID]
ZINC04976328 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.632
Molar Refractivity: 112.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.19
ACD/LogD (pH 5.5): 3.75
ACD/BCF (pH 5.5): 414.65
ACD/KOC (pH 5.5): 2599.73
ACD/LogD (pH 7.4): 3.67
ACD/BCF (pH 7.4): 348.48
ACD/KOC (pH 7.4): 2184.83
Polar Surface Area: 104 Å2
Polarizability: 44.8±0.5 10-24cm3
Surface Tension: 58.9±3.0 dyne/cm
Molar Volume: 316.7±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) =  3.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  620.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  268.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.52E-014  (Modified Grain method)
    Subcooled liquid VP: 2.16E-011 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):  1.115
       log Kow used: 3.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.8511 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.184E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.96  (KowWin est)
  Log Kaw used:  -14.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.280
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1557
   Biowin2 (Non-Linear Model)     :   0.9930
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1330  (months      )
   Biowin4 (Primary Survey Model) :   3.6041  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1511
   Biowin6 (MITI Non-Linear Model):   0.0029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4869
 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):  2.88E-009 Pa (2.16E-011 mm Hg)
  Log Koa (Koawin est  ): 18.280
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.04E+003 
       Octanol/air (Koa) model:  4.68E+005 
   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 =  78.3904 E-12 cm3/molecule-sec
      Half-Life =     0.136 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.637 Hrs
   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    :  1.293E+005
      Log Koc:  5.112 

 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 = 2.347 (BCF = 222.4)
       log Kow used: 3.96 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.013E+013  hours   (4.219E+011 days)
    Half-Life from Model Lake : 1.105E+014  hours   (4.603E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              28.27  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    27.96  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       4.22e-005       3.27         1000       
   Water     8.54            1.44e+003    1000       
   Soil      89.1            2.88e+003    1000       
   Sediment  2.32            1.3e+004     0          
     Persistence Time: 2.92e+003 hr




                    

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