ChemSpider 2D Image | N-{5-[(4-Chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl}-1-(2-furoyl)-4-piperidinecarboxamide | C20H19ClN4O4S

N-{5-[(4-Chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl}-1-(2-furoyl)-4-piperidinecarboxamide

  • Molecular FormulaC20H19ClN4O4S
  • Average mass446.907 Da
  • Monoisotopic mass446.081543 Da
  • ChemSpider ID4997920

More details:

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

4-Piperidinecarboxamide, N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1-(2-furanylcarbonyl)- [ACD/Index Name]
N-{5-[(4-Chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl}-1-(2-furoyl)-4-piperidinecarboxamide [ACD/IUPAC Name]
N-{5-[(4-Chlorophénoxy)méthyl]-1,3,4-thiadiazol-2-yl}-1-(2-furoyl)-4-pipéridinecarboxamide [French] [ACD/IUPAC Name]
N-{5-[(4-Chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl}-1-(2-furoyl)piperidine-4-carboxamide
N-{5-[(4-Chlorphenoxy)methyl]-1,3,4-thiadiazol-2-yl}-1-(2-furoyl)-4-piperidincarboxamid [German] [ACD/IUPAC Name]
1-(Furan-2-carbonyl)-piperidine-4-carboxylic acid [5-(4-chloro-phenoxymethyl)-[1,3,4]thiadiazol-2-yl]-amide
887682-73-7 [RN]
MFCD07790612
N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1-(furan-2-carbonyl)piperidine-4-carboxamide
N-{5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl}-1-(furan-2-ylcarbonyl)piperidine-4-carboxamide

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

ASN 13781253 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.653
    Molar Refractivity: 113.0±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.77
    ACD/LogD (pH 5.5): 2.90
    ACD/BCF (pH 5.5): 94.56
    ACD/KOC (pH 5.5): 903.27
    ACD/LogD (pH 7.4): 2.90
    ACD/BCF (pH 7.4): 94.31
    ACD/KOC (pH 7.4): 900.85
    Polar Surface Area: 126 Å2
    Polarizability: 44.8±0.5 10-24cm3
    Surface Tension: 69.9±3.0 dyne/cm
    Molar Volume: 308.5±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) =  1.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  657.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  286.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.94E-015  (Modified Grain method)
    Subcooled liquid VP: 2.3E-012 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):  31.26
       log Kow used: 1.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32.911 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.49E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.531E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.99  (KowWin est)
  Log Kaw used:  -16.215  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.205
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9046
   Biowin2 (Non-Linear Model)     :   0.9070
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8384  (months      )
   Biowin4 (Primary Survey Model) :   3.5256  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0696
   Biowin6 (MITI Non-Linear Model):   0.0026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6399
 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):  3.07E-010 Pa (2.3E-012 mm Hg)
  Log Koa (Koawin est  ): 18.205
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.78E+003 
       Octanol/air (Koa) model:  3.94E+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 =  85.1778 E-12 cm3/molecule-sec
      Half-Life =     0.126 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.507 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    :  5387
      Log Koc:  3.731 

 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 = 0.831 (BCF = 6.773)
       log Kow used: 1.99 (estimated)

 Volatilization from Water:
    Henry LC:  1.49E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.307E+014  hours   (3.461E+013 days)
    Half-Life from Model Lake : 9.062E+015  hours   (3.776E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.24  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.14  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       8.64e-006       3.01         1000       
   Water     23.4            1.44e+003    1000       
   Soil      76.5            2.88e+003    1000       
   Sediment  0.0912          1.3e+004     0          
     Persistence Time: 1.89e+003 hr

    Click to predict properties on the Chemicalize site


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