ChemSpider 2D Image | N-{4-[4-(2-Furoyl)-1-piperazinyl]phenyl}-2-(4-methylphenoxy)acetamide | C24H25N3O4

N-{4-[4-(2-Furoyl)-1-piperazinyl]phenyl}-2-(4-methylphenoxy)acetamide

  • Molecular FormulaC24H25N3O4
  • Average mass419.473 Da
  • Monoisotopic mass419.184509 Da
  • ChemSpider ID2413131

More details:

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

Acetamide, N-[4-[4-(2-furanylcarbonyl)-1-piperazinyl]phenyl]-2-(4-methylphenoxy)- [ACD/Index Name]
N-{4-[4-(2-Furoyl)-1-piperazinyl]phenyl}-2-(4-methylphenoxy)acetamid [German] [ACD/IUPAC Name]
N-{4-[4-(2-Furoyl)-1-piperazinyl]phenyl}-2-(4-methylphenoxy)acetamide [ACD/IUPAC Name]
N-{4-[4-(2-Furoyl)-1-pipérazinyl]phényl}-2-(4-méthylphénoxy)acétamide [French] [ACD/IUPAC Name]
N-{4-[4-(2-Furoyl)piperazin-1-yl]phenyl}-2-(4-methylphenoxy)acetamide
N-{4-[4-(furan-2-ylcarbonyl)piperazin-1-yl]phenyl}-2-(4-methylphenoxy)acetamide
876886-37-2 [RN]
AC1MKQEK
AGN-PC-0KPZSW
Ambcb9079263
More...

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

BAS 11786617 [DBID]
ZINC04412914 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 685.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 100.5±3.0 kJ/mol
    Flash Point: 368.5±31.5 °C
    Index of Refraction: 1.629
    Molar Refractivity: 117.3±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.53
    ACD/LogD (pH 5.5): 2.90
    ACD/BCF (pH 5.5): 91.99
    ACD/KOC (pH 5.5): 867.64
    ACD/LogD (pH 7.4): 2.93
    ACD/BCF (pH 7.4): 98.79
    ACD/KOC (pH 7.4): 931.75
    Polar Surface Area: 75 Å2
    Polarizability: 46.5±0.5 10-24cm3
    Surface Tension: 56.5±3.0 dyne/cm
    Molar Volume: 330.3±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) =  2.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  612.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.08E-014  (Modified Grain method)
    Subcooled liquid VP: 3.47E-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):  7.008
       log Kow used: 2.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.4814 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.45E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.364E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.95  (KowWin est)
  Log Kaw used:  -13.740  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.690
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9495
   Biowin2 (Non-Linear Model)     :   0.9542
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7760  (months      )
   Biowin4 (Primary Survey Model) :   3.3740  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0880
   Biowin6 (MITI Non-Linear Model):   0.0131
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0721
 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):  4.63E-009 Pa (3.47E-011 mm Hg)
  Log Koa (Koawin est  ): 16.690
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  648 
       Octanol/air (Koa) model:  1.2E+004 
   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 = 190.1432 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.675 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    :  5.174E+004
      Log Koc:  4.714 

 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 = 1.572 (BCF = 37.28)
       log Kow used: 2.95 (estimated)

 Volatilization from Water:
    Henry LC:  4.45E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.695E+012  hours   (1.123E+011 days)
    Half-Life from Model Lake :  2.94E+013  hours   (1.225E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               5.29  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.17  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       0.000107        1.35         1000       
   Water     11              1.44e+003    1000       
   Soil      88.8            2.88e+003    1000       
   Sediment  0.244           1.3e+004     0          
     Persistence Time: 2.65e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement