ChemSpider 2D Image | N-{4-[4-(2-Furoyl)-1-piperazinyl]phenyl}butanamide | C19H23N3O3

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

  • Molecular FormulaC19H23N3O3
  • Average mass341.404 Da
  • Monoisotopic mass341.173950 Da
  • ChemSpider ID2267707

More details:

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

Butanamide, N-[4-[4-(2-furanylcarbonyl)-1-piperazinyl]phenyl]- [ACD/Index Name]
N-{4-[4-(2-Furoyl)-1-piperazinyl]phenyl}butanamid [German] [ACD/IUPAC Name]
N-{4-[4-(2-Furoyl)-1-piperazinyl]phenyl}butanamide [ACD/IUPAC Name]
N-{4-[4-(2-Furoyl)-1-pipérazinyl]phényl}butanamide [French] [ACD/IUPAC Name]
N-{4-[4-(2-Furoyl)piperazin-1-yl]phenyl}butanamide
842115-66-6 [RN]
AC1MH3SQ
AGN-PC-0KNM8A
AKOS000463764
AP-970/43375668
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04842433 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 590.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.1±3.0 kJ/mol
    Flash Point: 310.9±30.1 °C
    Index of Refraction: 1.601
    Molar Refractivity: 95.5±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.49
    ACD/LogD (pH 5.5): 1.78
    ACD/BCF (pH 5.5): 12.90
    ACD/KOC (pH 5.5): 211.05
    ACD/LogD (pH 7.4): 1.82
    ACD/BCF (pH 7.4): 14.22
    ACD/KOC (pH 7.4): 232.67
    Polar Surface Area: 66 Å2
    Polarizability: 37.9±0.5 10-24cm3
    Surface Tension: 53.4±3.0 dyne/cm
    Molar Volume: 278.7±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) =  1.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  527.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.79E-011  (Modified Grain method)
    Subcooled liquid VP: 5.36E-009 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):  268.8
       log Kow used: 1.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  138.26 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.32E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.334E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.66  (KowWin est)
  Log Kaw used:  -12.023  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.683
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8000
   Biowin2 (Non-Linear Model)     :   0.7892
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0815  (months      )
   Biowin4 (Primary Survey Model) :   3.4780  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1005
   Biowin6 (MITI Non-Linear Model):   0.0234
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5502
 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):  7.15E-007 Pa (5.36E-009 mm Hg)
  Log Koa (Koawin est  ): 13.683
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.2 
       Octanol/air (Koa) model:  11.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 164.0448 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.782 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6440
      Log Koc:  3.809 

 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 = 0.575 (BCF = 3.76)
       log Kow used: 1.66 (estimated)

 Volatilization from Water:
    Henry LC:  2.32E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.663E+010  hours   (1.943E+009 days)
    Half-Life from Model Lake : 5.087E+011  hours   (2.12E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  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       4.89e-005       1.56         1000       
   Water     31              1.44e+003    1000       
   Soil      68.9            2.88e+003    1000       
   Sediment  0.0883          1.3e+004     0          
     Persistence Time: 1.6e+003 hr

    Click to predict properties on the Chemicalize site


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