ChemSpider 2D Image | [4-(2,4-Diethoxybenzoyl)-1-piperazinyl](tetrahydro-2-furanyl)methanone | C20H28N2O5

[4-(2,4-Diethoxybenzoyl)-1-piperazinyl](tetrahydro-2-furanyl)methanone

  • Molecular FormulaC20H28N2O5
  • Average mass376.447 Da
  • Monoisotopic mass376.199829 Da
  • ChemSpider ID12723786

More details:






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

[4-(2,4-Diethoxybenzoyl)-1-piperazinyl](tetrahydro-2-furanyl)methanon [German] [ACD/IUPAC Name]
[4-(2,4-Diethoxybenzoyl)-1-piperazinyl](tetrahydro-2-furanyl)methanone [ACD/IUPAC Name]
[4-(2,4-Diéthoxybenzoyl)-1-pipérazinyl](tétrahydro-2-furanyl)méthanone [French] [ACD/IUPAC Name]
[4-(2,4-diethoxybenzoyl)piperazin-1-yl](tetrahydrofuran-2-yl)methanone
Methanone, [4-(2,4-diethoxybenzoyl)-1-piperazinyl](tetrahydro-2-furanyl)- [ACD/Index Name]
(2,4-Diethoxy-phenyl)-[4-(tetrahydro-furan-2-carbonyl)-piperazin-1-yl]-methanone
(2,4-diethoxyphenyl)[4-(tetrahydrofuran-2-ylcarbonyl)piperazin-1-yl]methanone
[4-(2,4-diethoxybenzoyl)piperazin-1-yl]-(oxolan-2-yl)methanone
2,4-diethoxyphenyl 4-(oxolan-2-ylcarbonyl)piperazinyl ketone
C20H28N2O5
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 600.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.4±3.0 kJ/mol
Flash Point: 317.1±31.5 °C
Index of Refraction: 1.554
Molar Refractivity: 100.5±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.15
ACD/LogD (pH 5.5): 1.39
ACD/BCF (pH 5.5): 6.75
ACD/KOC (pH 5.5): 136.58
ACD/LogD (pH 7.4): 1.39
ACD/BCF (pH 7.4): 6.75
ACD/KOC (pH 7.4): 136.58
Polar Surface Area: 68 Å2
Polarizability: 39.8±0.5 10-24cm3
Surface Tension: 47.6±3.0 dyne/cm
Molar Volume: 313.7±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) =  1.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  509.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.39E-010  (Modified Grain method)
    Subcooled liquid VP: 1.56E-008 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):  246.2
       log Kow used: 1.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1579.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.62E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.797E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.45  (KowWin est)
  Log Kaw used:  -13.830  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.280
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9051
   Biowin2 (Non-Linear Model)     :   0.9839
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1339  (months      )
   Biowin4 (Primary Survey Model) :   3.8600  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5122
   Biowin6 (MITI Non-Linear Model):   0.2231
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3950
 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):  2.08E-006 Pa (1.56E-008 mm Hg)
  Log Koa (Koawin est  ): 15.280
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.44 
       Octanol/air (Koa) model:  468 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.981 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 278.1000 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.692 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  353.8
      Log Koc:  2.549 

 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 = 0.418 (BCF = 2.617)
       log Kow used: 1.45 (estimated)

 Volatilization from Water:
    Henry LC:  3.62E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.138E+012  hours   (1.308E+011 days)
    Half-Life from Model Lake : 3.423E+013  hours   (1.426E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       2.78e-007       0.923        1000       
   Water     35.7            1.44e+003    1000       
   Soil      64.2            2.88e+003    1000       
   Sediment  0.0892          1.3e+004     0          
     Persistence Time: 1.46e+003 hr




                    

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