ChemSpider 2D Image | 5-(3-Chlorobenzyl)-N-{3-[4-(4-methoxyphenyl)-1-piperazinyl]propyl}-1,3,4-oxadiazole-2-carboxamide | C24H28ClN5O3

5-(3-Chlorobenzyl)-N-{3-[4-(4-methoxyphenyl)-1-piperazinyl]propyl}-1,3,4-oxadiazole-2-carboxamide

  • Molecular FormulaC24H28ClN5O3
  • Average mass469.964 Da
  • Monoisotopic mass469.188080 Da
  • ChemSpider ID20246436

More details:

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

1,3,4-Oxadiazole-2-carboxamide, 5-[(3-chlorophenyl)methyl]-N-[3-[4-(4-methoxyphenyl)-1-piperazinyl]propyl]- [ACD/Index Name]
5-(3-Chlorbenzyl)-N-{3-[4-(4-methoxyphenyl)-1-piperazinyl]propyl}-1,3,4-oxadiazol-2-carboxamid [German] [ACD/IUPAC Name]
5-(3-Chlorobenzyl)-N-{3-[4-(4-methoxyphenyl)-1-piperazinyl]propyl}-1,3,4-oxadiazole-2-carboxamide [ACD/IUPAC Name]
5-(3-Chlorobenzyl)-N-{3-[4-(4-méthoxyphényl)-1-pipérazinyl]propyl}-1,3,4-oxadiazole-2-carboxamide [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.588
Molar Refractivity: 126.5±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.49
ACD/LogD (pH 5.5): 1.39
ACD/BCF (pH 5.5): 2.55
ACD/KOC (pH 5.5): 21.56
ACD/LogD (pH 7.4): 2.90
ACD/BCF (pH 7.4): 81.77
ACD/KOC (pH 7.4): 691.34
Polar Surface Area: 84 Å2
Polarizability: 50.2±0.5 10-24cm3
Surface Tension: 51.7±3.0 dyne/cm
Molar Volume: 376.2±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) =  3.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  650.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  282.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.84E-015  (Modified Grain method)
    Subcooled liquid VP: 3.46E-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):  1.324
       log Kow used: 3.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  81.693 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.00E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.261E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.42  (KowWin est)
  Log Kaw used:  -18.610  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.030
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3276
   Biowin2 (Non-Linear Model)     :   0.0099
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2572  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6424  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2901
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.4726
 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):  4.61E-010 Pa (3.46E-012 mm Hg)
  Log Koa (Koawin est  ): 22.030
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.5E+003 
       Octanol/air (Koa) model:  2.63E+009 
   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 = 266.9863 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.845 Min
   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    :  7.154E+004
      Log Koc:  4.855 

 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 = 1.937 (BCF = 86.5)
       log Kow used: 3.42 (estimated)

 Volatilization from Water:
    Henry LC:  6E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.115E+017  hours   (8.814E+015 days)
    Half-Life from Model Lake : 2.308E+018  hours   (9.616E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              11.34  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.17  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       5.74e-009       0.961        1000       
   Water     5.01            4.32e+003    1000       
   Soil      94.6            8.64e+003    1000       
   Sediment  0.436           3.89e+004    0          
     Persistence Time: 7.45e+003 hr

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