ChemSpider 2D Image | 1-[4-(2-Hydroxyethyl)-1-piperazinyl]-2,2-diphenylethanone | C20H24N2O2

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

  • Molecular FormulaC20H24N2O2
  • Average mass324.417 Da
  • Monoisotopic mass324.183777 Da
  • ChemSpider ID685789

More details:

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

1-[4-(2-Hydroxyethyl)-1-piperazinyl]-2,2-diphenylethanon [German] [ACD/IUPAC Name]
1-[4-(2-Hydroxyethyl)-1-piperazinyl]-2,2-diphenylethanone [ACD/IUPAC Name]
1-[4-(2-Hydroxyéthyl)-1-pipérazinyl]-2,2-diphényléthanone [French] [ACD/IUPAC Name]
1-[4-(2-Hydroxyethyl)piperazin-1-yl]-2,2-diphenylethanone
Ethanone, 1-[4-(2-hydroxyethyl)-1-piperazinyl]-2,2-diphenyl- [ACD/Index Name]
381189-94-2 [RN]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 530.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.9±3.0 kJ/mol
    Flash Point: 274.8±30.1 °C
    Index of Refraction: 1.592
    Molar Refractivity: 94.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.73
    ACD/LogD (pH 5.5): 2.28
    ACD/BCF (pH 5.5): 25.74
    ACD/KOC (pH 5.5): 275.55
    ACD/LogD (pH 7.4): 2.66
    ACD/BCF (pH 7.4): 62.16
    ACD/KOC (pH 7.4): 665.53
    Polar Surface Area: 44 Å2
    Polarizability: 37.5±0.5 10-24cm3
    Surface Tension: 49.5±3.0 dyne/cm
    Molar Volume: 279.4±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) =  1.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  476.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.35E-011  (Modified Grain method)
    Subcooled liquid VP: 9.55E-010 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):  491.4
       log Kow used: 1.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11601 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.95E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.173E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.47  (KowWin est)
  Log Kaw used:  -15.694  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.164
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0676
   Biowin2 (Non-Linear Model)     :   0.9847
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3024  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3678  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2001
   Biowin6 (MITI Non-Linear Model):   0.0744
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7013
 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):  1.27E-007 Pa (9.55E-010 mm Hg)
  Log Koa (Koawin est  ): 17.164
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  23.6 
       Octanol/air (Koa) model:  3.58E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 137.3401 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.935 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  8748
      Log Koc:  3.942 

 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 = -0.219 (BCF = 0.6033)
       log Kow used: 1.47 (estimated)

 Volatilization from Water:
    Henry LC:  4.95E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.13E+014  hours   (8.877E+012 days)
    Half-Life from Model Lake : 2.324E+015  hours   (9.684E+013 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       7.07e-008       1.87         1000       
   Water     33.5            900          1000       
   Soil      66.5            1.8e+003     1000       
   Sediment  0.0832          8.1e+003     0          
     Persistence Time: 1.18e+003 hr

    Click to predict properties on the Chemicalize site


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