ChemSpider 2D Image | 1-[4-(2-Furylmethyl)-1-piperazinyl]-2,2-diphenylethanone | C23H24N2O2

1-[4-(2-Furylmethyl)-1-piperazinyl]-2,2-diphenylethanone

  • Molecular FormulaC23H24N2O2
  • Average mass360.449 Da
  • Monoisotopic mass360.183777 Da
  • ChemSpider ID962114

More details:

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

1-(4-Furan-2-ylmethyl-piperazin-1-yl)-2,2-diphenyl-ethanone
1-[4-(2-Furylmethyl)-1-piperazinyl]-2,2-diphenylethanon [German] [ACD/IUPAC Name]
1-[4-(2-Furylmethyl)-1-piperazinyl]-2,2-diphenylethanone [ACD/IUPAC Name]
1-[4-(2-Furylméthyl)-1-pipérazinyl]-2,2-diphényléthanone [French] [ACD/IUPAC Name]
1-[4-(2-Furylmethyl)piperazin-1-yl]-2,2-diphenylethanone
1-[4-(furan-2-ylmethyl)piperazin-1-yl]-2,2-diphenylethanone
1-{4-[(furan-2-yl)methyl]piperazin-1-yl}-2,2-diphenylethan-1-one
Ethanone, 1-[4-(2-furanylmethyl)-1-piperazinyl]-2,2-diphenyl- [ACD/Index Name]
1-(diphenylacetyl)-4-(2-furylmethyl)piperazine
423747-76-6 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 02500539 [DBID]
BIM-0040400.P001 [DBID]
CBMicro_040616 [DBID]
EU-0074707 [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: 526.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.0±3.0 kJ/mol
    Flash Point: 271.9±30.1 °C
    Index of Refraction: 1.605
    Molar Refractivity: 105.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.69
    ACD/LogD (pH 5.5): 3.31
    ACD/BCF (pH 5.5): 161.52
    ACD/KOC (pH 5.5): 1067.34
    ACD/LogD (pH 7.4): 3.64
    ACD/BCF (pH 7.4): 340.88
    ACD/KOC (pH 7.4): 2252.58
    Polar Surface Area: 37 Å2
    Polarizability: 41.7±0.5 10-24cm3
    Surface Tension: 50.3±3.0 dyne/cm
    Molar Volume: 305.5±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) =  3.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  485.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.68E-010  (Modified Grain method)
    Subcooled liquid VP: 6.32E-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):  5.286
       log Kow used: 3.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30.471 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.22E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.891E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.52  (KowWin est)
  Log Kaw used:  -12.474  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.994
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8917
   Biowin2 (Non-Linear Model)     :   0.9265
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0628  (months      )
   Biowin4 (Primary Survey Model) :   3.1864  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1981
   Biowin6 (MITI Non-Linear Model):   0.0056
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1796
 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):  8.43E-006 Pa (6.32E-008 mm Hg)
  Log Koa (Koawin est  ): 15.994
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.356 
       Octanol/air (Koa) model:  2.42E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.928 
       Mackay model           :  0.966 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 231.8178 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.554 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.947 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.854E+006
      Log Koc:  6.268 

 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 = 2.010 (BCF = 102.3)
       log Kow used: 3.52 (estimated)

 Volatilization from Water:
    Henry LC:  8.22E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.352E+011  hours   (5.635E+009 days)
    Half-Life from Model Lake : 1.475E+012  hours   (6.147E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              13.49  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.31  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       7.94e-007       1.11         1000       
   Water     9.16            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.83            1.3e+004     0          
     Persistence Time: 2.83e+003 hr

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