ChemSpider 2D Image | [4-(4-Ethoxybenzoyl)-1-piperazinyl](2-furyl)methanone | C18H20N2O4

[4-(4-Ethoxybenzoyl)-1-piperazinyl](2-furyl)methanone

  • Molecular FormulaC18H20N2O4
  • Average mass328.362 Da
  • Monoisotopic mass328.142303 Da
  • ChemSpider ID2252544

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

[4-(4-Ethoxybenzoyl)-1-piperazinyl](2-furyl)methanon [German] [ACD/IUPAC Name]
[4-(4-Ethoxybenzoyl)-1-piperazinyl](2-furyl)methanone [ACD/IUPAC Name]
[4-(4-Éthoxybenzoyl)-1-pipérazinyl](2-furyl)méthanone [French] [ACD/IUPAC Name]
Methanone, [4-(4-ethoxybenzoyl)-1-piperazinyl]-2-furanyl- [ACD/Index Name]
(4-ethoxyphenyl)-[4-(furan-2-carbonyl)piperazin-1-yl]methanone
(4-ethoxyphenyl)[4-(furan-2-ylcarbonyl)piperazin-1-yl]methanone
[4-(4-Ethoxy-benzoyl)-piperazin-1-yl]-furan-2-yl-methanone
1-(4-ethoxybenzoyl)-4-(2-furoyl)piperazine
1-(4-ETHOXYBENZOYL)-4-(FURAN-2-CARBONYL)PIPERAZINE
4-[(4-ethoxyphenyl)carbonyl]piperazinyl 2-furyl ketone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/42690212 [DBID]
ZINC04810748 [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: 530.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.6±3.0 kJ/mol
    Flash Point: 274.9±30.1 °C
    Index of Refraction: 1.580
    Molar Refractivity: 88.5±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.47
    ACD/LogD (pH 5.5): 1.36
    ACD/BCF (pH 5.5): 6.38
    ACD/KOC (pH 5.5): 131.10
    ACD/LogD (pH 7.4): 1.36
    ACD/BCF (pH 7.4): 6.38
    ACD/KOC (pH 7.4): 131.10
    Polar Surface Area: 63 Å2
    Polarizability: 35.1±0.5 10-24cm3
    Surface Tension: 49.5±3.0 dyne/cm
    Molar Volume: 265.9±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) =  0.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  473.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.84E-009  (Modified Grain method)
    Subcooled liquid VP: 1.3E-007 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):  2121
       log Kow used: 0.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  328.98 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.12E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.748E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.70  (KowWin est)
  Log Kaw used:  -11.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.039
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1434
   Biowin2 (Non-Linear Model)     :   0.9975
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3070  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8620  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3700
   Biowin6 (MITI Non-Linear Model):   0.1647
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3233
 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):  1.73E-005 Pa (1.3E-007 mm Hg)
  Log Koa (Koawin est  ): 12.039
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.173 
       Octanol/air (Koa) model:  0.269 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.862 
       Mackay model           :  0.933 
       Octanol/air (Koa) model:  0.956 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 111.5364 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.151 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.897 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1982
      Log Koc:  3.297 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.70 (estimated)

 Volatilization from Water:
    Henry LC:  1.12E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.473E+009  hours   (3.947E+008 days)
    Half-Life from Model Lake : 1.033E+011  hours   (4.306E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       1.51e-005       2.3          1000       
   Water     43.3            900          1000       
   Soil      56.6            1.8e+003     1000       
   Sediment  0.0872          8.1e+003     0          
     Persistence Time: 1.02e+003 hr

    Click to predict properties on the Chemicalize site


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