ChemSpider 2D Image | 1-(3-{2-Hydroxy-3-[4-(3-methoxyphenyl)-1-piperazinyl]propoxy}phenyl)ethanone | C22H28N2O4

1-(3-{2-Hydroxy-3-[4-(3-methoxyphenyl)-1-piperazinyl]propoxy}phenyl)ethanone

  • Molecular FormulaC22H28N2O4
  • Average mass384.469 Da
  • Monoisotopic mass384.204895 Da
  • ChemSpider ID101911

More details:

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

1-(3-{2-Hydroxy-3-[4-(3-methoxyphenyl)-1-piperazinyl]propoxy}phenyl)ethanon [German] [ACD/IUPAC Name]
1-(3-{2-Hydroxy-3-[4-(3-methoxyphenyl)-1-piperazinyl]propoxy}phenyl)ethanone [ACD/IUPAC Name]
1-(3-{2-Hydroxy-3-[4-(3-méthoxyphényl)-1-pipérazinyl]propoxy}phényl)éthanone [French] [ACD/IUPAC Name]
1-(3-{2-Hydroxy-3-[4-(3-methoxyphenyl)piperazin-1-yl]propoxy}phenyl)ethanone
Ethanone, 1-[3-[2-hydroxy-3-[4-(3-methoxyphenyl)-1-piperazinyl]propoxy]phenyl]- [ACD/Index Name]
2-Propanol, 1-(3-acetylphenoxy)-3-(4-(3-methoxyphenyl)piperazinyl)-
63716-00-7 [RN]
64399-29-7 [RN]
Acetophenone, m-(2-hydroxy-3-(4-(m-methoxyphenyl)-1-piperazinyl)propoxy)-
M-(2-HYDROXY-3-(4-(M-METHOXYPHENYL)-(PIPERAZIN-1-YL))PROPOXY)ACETOPHENONE

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

BRN 0850804 [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: 579.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.2±3.0 kJ/mol
Flash Point: 304.4±30.1 °C
Index of Refraction: 1.574
Molar Refractivity: 108.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.17
ACD/LogD (pH 5.5): 1.76
ACD/BCF (pH 5.5): 6.93
ACD/KOC (pH 5.5): 67.52
ACD/LogD (pH 7.4): 2.80
ACD/BCF (pH 7.4): 76.83
ACD/KOC (pH 7.4): 748.28
Polar Surface Area: 62 Å2
Polarizability: 43.0±0.5 10-24cm3
Surface Tension: 46.6±3.0 dyne/cm
Molar Volume: 328.7±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) =  2.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  501.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.62E-012  (Modified Grain method)
    Subcooled liquid VP: 1.64E-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):  511.9
       log Kow used: 2.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10890 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.47E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.601E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.20  (KowWin est)
  Log Kaw used:  -16.515  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.715
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5834
   Biowin2 (Non-Linear Model)     :   0.1499
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8612  (months      )
   Biowin4 (Primary Survey Model) :   2.9785  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2616
   Biowin6 (MITI Non-Linear Model):   0.0446
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7332
 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):  2.19E-008 Pa (1.64E-010 mm Hg)
  Log Koa (Koawin est  ): 18.715
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  137 
       Octanol/air (Koa) model:  1.27E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 337.7721 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.800 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  237
      Log Koc:  2.375 

 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 = -0.494 (BCF = 0.3204)
       log Kow used: 2.20 (estimated)

 Volatilization from Water:
    Henry LC:  7.47E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.537E+015  hours   (6.404E+013 days)
    Half-Life from Model Lake : 1.677E+016  hours   (6.986E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.48  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.38  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       3.71e-008       0.76         1000       
   Water     19.2            1.44e+003    1000       
   Soil      80.7            2.88e+003    1000       
   Sediment  0.099           1.3e+004     0          
     Persistence Time: 2.09e+003 hr

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