ChemSpider 2D Image | N-{5-[(4-Chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl}-1-[2-(4-fluorophenyl)ethyl]-5-oxo-3-pyrrolidinecarboxamide | C22H20ClFN4O3S

N-{5-[(4-Chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl}-1-[2-(4-fluorophenyl)ethyl]-5-oxo-3-pyrrolidinecarboxamide

  • Molecular FormulaC22H20ClFN4O3S
  • Average mass474.936 Da
  • Monoisotopic mass474.092865 Da
  • ChemSpider ID17526989

More details:

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

3-Pyrrolidinecarboxamide, N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1-[2-(4-fluorophenyl)ethyl]-5-oxo- [ACD/Index Name]
N-{5-[(4-Chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl}-1-[2-(4-fluorophenyl)ethyl]-5-oxo-3-pyrrolidinecarboxamide [ACD/IUPAC Name]
N-{5-[(4-Chlorophénoxy)méthyl]-1,3,4-thiadiazol-2-yl}-1-[2-(4-fluorophényl)éthyl]-5-oxo-3-pyrrolidinecarboxamide [French] [ACD/IUPAC Name]
N-{5-[(4-Chlorphenoxy)methyl]-1,3,4-thiadiazol-2-yl}-1-[2-(4-fluorphenyl)ethyl]-5-oxo-3-pyrrolidincarboxamid [German] [ACD/IUPAC Name]
1-[2-(4-Fluoro-phenyl)-ethyl]-5-oxo-pyrrolidine-3-carboxylic acid [5-(4-chloro-phenoxymethyl)-[1,3,4]thiadiazol-2-yl]-amide
905790-83-2 [RN]
MFCD08091258
N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
N-{5-[(4-chlorophenoxy)methyl](1,3,4-thiadiazol-2-yl)}{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}carboxamide
N-{5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl}-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide

    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: 1.650
    Molar Refractivity: 120.3±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.56
    ACD/LogD (pH 5.5): 3.61
    ACD/BCF (pH 5.5): 326.07
    ACD/KOC (pH 5.5): 2190.86
    ACD/LogD (pH 7.4): 3.61
    ACD/BCF (pH 7.4): 322.65
    ACD/KOC (pH 7.4): 2167.91
    Polar Surface Area: 113 Å2
    Polarizability: 47.7±0.5 10-24cm3
    Surface Tension: 67.1±3.0 dyne/cm
    Molar Volume: 329.9±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) =  3.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  690.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  301.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.43E-016  (Modified Grain method)
    Subcooled liquid VP: 2.99E-013 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):  2.475
       log Kow used: 3.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.8341 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.37E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.136E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.07  (KowWin est)
  Log Kaw used:  -16.658  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.728
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1359
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2947  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4301  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1731
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5911
 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):  3.99E-011 Pa (2.99E-013 mm Hg)
  Log Koa (Koawin est  ): 19.728
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.53E+004 
       Octanol/air (Koa) model:  1.31E+007 
   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 =  52.2842 E-12 cm3/molecule-sec
      Half-Life =     0.205 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.455 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  3.859E+004
      Log Koc:  4.586 

 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 = 1.664 (BCF = 46.1)
       log Kow used: 3.07 (estimated)

 Volatilization from Water:
    Henry LC:  5.37E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.376E+015  hours   (9.9E+013 days)
    Half-Life from Model Lake : 2.592E+016  hours   (1.08E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               6.33  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.20  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       7.45e-006       4.91         1000       
   Water     6.42            4.32e+003    1000       
   Soil      93.4            8.64e+003    1000       
   Sediment  0.216           3.89e+004    0          
     Persistence Time: 6.69e+003 hr

    Click to predict properties on the Chemicalize site


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