ChemSpider 2D Image | N-{2-[4-(4-Fluorophenyl)-1-piperazinyl]-2-(2-furyl)ethyl}-3,4,5-trimethoxybenzamide | C26H30FN3O5

N-{2-[4-(4-Fluorophenyl)-1-piperazinyl]-2-(2-furyl)ethyl}-3,4,5-trimethoxybenzamide

  • Molecular FormulaC26H30FN3O5
  • Average mass483.532 Da
  • Monoisotopic mass483.216949 Da
  • ChemSpider ID18423665

More details:

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

Benzamide, N-[2-[4-(4-fluorophenyl)-1-piperazinyl]-2-(2-furanyl)ethyl]-3,4,5-trimethoxy- [ACD/Index Name]
N-{2-[4-(4-Fluorophenyl)-1-piperazinyl]-2-(2-furyl)ethyl}-3,4,5-trimethoxybenzamide [ACD/IUPAC Name]
N-{2-[4-(4-Fluorophényl)-1-pipérazinyl]-2-(2-furyl)éthyl}-3,4,5-triméthoxybenzamide [French] [ACD/IUPAC Name]
N-{2-[4-(4-Fluorphenyl)-1-piperazinyl]-2-(2-furyl)ethyl}-3,4,5-trimethoxybenzamid [German] [ACD/IUPAC Name]
877632-16-1 [RN]
N-(2-(4-(4-fluorophenyl)piperazin-1-yl)-2-(furan-2-yl)ethyl)-3,4,5-trimethoxybenzamide
N-{2-[4-(4-fluorophenyl)piperazin-1-yl]-2-(furan-2-yl)ethyl}-3,4,5-trimethoxybenzamide

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

Density: 1.2±0.1 g/cm3
Boiling Point: 582.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.1±3.0 kJ/mol
Flash Point: 306.3±30.1 °C
Index of Refraction: 1.574
Molar Refractivity: 129.3±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 2.00
ACD/LogD (pH 5.5): 2.05
ACD/BCF (pH 5.5): 14.09
ACD/KOC (pH 5.5): 142.76
ACD/LogD (pH 7.4): 2.76
ACD/BCF (pH 7.4): 72.66
ACD/KOC (pH 7.4): 736.44
Polar Surface Area: 76 Å2
Polarizability: 51.3±0.5 10-24cm3
Surface Tension: 46.7±3.0 dyne/cm
Molar Volume: 392.1±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) =  3.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  609.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  263.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04E-013  (Modified Grain method)
    Subcooled liquid VP: 4.28E-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):  1.299
       log Kow used: 3.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28.996 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.24E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.094E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.33  (KowWin est)
  Log Kaw used:  -17.761  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.091
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0973
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.9855  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0244  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0274
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8660
 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):  5.71E-009 Pa (4.28E-011 mm Hg)
  Log Koa (Koawin est  ): 21.091
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  526 
       Octanol/air (Koa) model:  3.03E+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 = 343.6267 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.411 Min
   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    :  4.694E+005
      Log Koc:  5.672 

 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 = 1.867 (BCF = 73.57)
       log Kow used: 3.33 (estimated)

 Volatilization from Water:
    Henry LC:  4.24E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.036E+016  hours   (1.265E+015 days)
    Half-Life from Model Lake : 3.312E+017  hours   (1.38E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               9.71  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.55  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       3e-009          0.747        1000       
   Water     5.28            4.32e+003    1000       
   Soil      94.4            8.64e+003    1000       
   Sediment  0.358           3.89e+004    0          
     Persistence Time: 7.29e+003 hr

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