ChemSpider 2D Image | N-{2-[4-(3-Chlorophenyl)-1-piperazinyl]ethyl}-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide | C24H28ClN5O3

N-{2-[4-(3-Chlorophenyl)-1-piperazinyl]ethyl}-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide

  • Molecular FormulaC24H28ClN5O3
  • Average mass469.964 Da
  • Monoisotopic mass469.188080 Da
  • ChemSpider ID20250481

More details:

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

1,2,4-Oxadiazole-5-propanamide, N-[2-[4-(3-chlorophenyl)-1-piperazinyl]ethyl]-3-(4-methoxyphenyl)- [ACD/Index Name]
N-{2-[4-(3-Chlorophenyl)-1-piperazinyl]ethyl}-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide [ACD/IUPAC Name]
N-{2-[4-(3-Chlorophényl)-1-pipérazinyl]éthyl}-3-[3-(4-méthoxyphényl)-1,2,4-oxadiazol-5-yl]propanamide [French] [ACD/IUPAC Name]
N-{2-[4-(3-Chlorphenyl)-1-piperazinyl]ethyl}-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamid [German] [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: 1.583
Molar Refractivity: 126.0±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.10
ACD/LogD (pH 5.5): 2.69
ACD/BCF (pH 5.5): 38.98
ACD/KOC (pH 5.5): 260.09
ACD/LogD (pH 7.4): 3.58
ACD/BCF (pH 7.4): 305.00
ACD/KOC (pH 7.4): 2034.95
Polar Surface Area: 84 Å2
Polarizability: 50.0±0.5 10-24cm3
Surface Tension: 51.3±3.0 dyne/cm
Molar Volume: 377.0±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) =  3.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  638.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  277.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.2E-014  (Modified Grain method)
    Subcooled liquid VP: 7.3E-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):  2.339
       log Kow used: 3.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  291.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.73E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.173E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.14  (KowWin est)
  Log Kaw used:  -18.150  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.290
      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):  9.73E-010 Pa (7.3E-012 mm Hg)
  Log Koa (Koawin est  ): 21.290
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.08E+003 
       Octanol/air (Koa) model:  4.79E+008 
   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 = 257.4221 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.916 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    :  1.751E+005
      Log Koc:  5.243 

 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 = 1.714 (BCF = 51.79)
       log Kow used: 3.14 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.337E+016  hours   (3.057E+015 days)
    Half-Life from Model Lake : 8.004E+017  hours   (3.335E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               7.07  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.94  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       8.25e-009       0.997        1000       
   Water     6.05            4.32e+003    1000       
   Soil      93.7            8.64e+003    1000       
   Sediment  0.245           3.89e+004    0          
     Persistence Time: 6.87e+003 hr

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