ChemSpider 2D Image | N-{4-[4-(2-Furoyl)-1-piperazinyl]phenyl}hexanamide | C21H27N3O3

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

  • Molecular FormulaC21H27N3O3
  • Average mass369.457 Da
  • Monoisotopic mass369.205231 Da
  • ChemSpider ID1299962

More details:

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

Hexanamide, N-[4-[4-(2-furanylcarbonyl)-1-piperazinyl]phenyl]- [ACD/Index Name]
N-{4-[4-(2-Furoyl)-1-piperazinyl]phenyl}hexanamid [German] [ACD/IUPAC Name]
N-{4-[4-(2-Furoyl)-1-piperazinyl]phenyl}hexanamide [ACD/IUPAC Name]
N-{4-[4-(2-Furoyl)-1-pipérazinyl]phényl}hexanamide [French] [ACD/IUPAC Name]
N-{4-[4-(2-Furoyl)piperazin-1-yl]phenyl}hexanamide
672945-30-1 [RN]
Hexanoic acid {4-[4-(furan-2-carbonyl)-piperazin-1-yl]-phenyl}-amide
N-[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]hexanamide
N-{4-[4-(FURAN-2-CARBONYL)PIPERAZIN-1-YL]PHENYL}HEXANAMIDE
N-{4-[4-(furan-2-ylcarbonyl)piperazin-1-yl]phenyl}hexanamide

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

ZINC01854842 [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: 603.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.8±3.0 kJ/mol
    Flash Point: 319.0±31.5 °C
    Index of Refraction: 1.587
    Molar Refractivity: 104.8±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.55
    ACD/LogD (pH 5.5): 2.97
    ACD/BCF (pH 5.5): 103.60
    ACD/KOC (pH 5.5): 936.49
    ACD/LogD (pH 7.4): 3.01
    ACD/BCF (pH 7.4): 114.67
    ACD/KOC (pH 7.4): 1036.58
    Polar Surface Area: 66 Å2
    Polarizability: 41.5±0.5 10-24cm3
    Surface Tension: 51.1±3.0 dyne/cm
    Molar Volume: 311.7±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) =  2.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  551.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.12E-012  (Modified Grain method)
    Subcooled liquid VP: 1.36E-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):  26.35
       log Kow used: 2.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.617 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.09E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.314E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.64  (KowWin est)
  Log Kaw used:  -11.777  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.417
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8951
   Biowin2 (Non-Linear Model)     :   0.9408
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3178  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7066  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1159
   Biowin6 (MITI Non-Linear Model):   0.0245
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8159
 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):  1.81E-007 Pa (1.36E-009 mm Hg)
  Log Koa (Koawin est  ): 14.417
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  16.5 
       Octanol/air (Koa) model:  64.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 167.4445 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.767 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.191E+004
      Log Koc:  4.341 

 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 = 1.331 (BCF = 21.45)
       log Kow used: 2.64 (estimated)

 Volatilization from Water:
    Henry LC:  4.09E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.752E+010  hours   (1.146E+009 days)
    Half-Life from Model Lake : 3.002E+011  hours   (1.251E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.56  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.46  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       0.000336        1.53         1000       
   Water     14.9            900          1000       
   Soil      85              1.8e+003     1000       
   Sediment  0.159           8.1e+003     0          
     Persistence Time: 1.69e+003 hr

    Click to predict properties on the Chemicalize site


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