ChemSpider 2D Image | 1-(4-{2-Hydroxy-3-[4-(2-methylphenyl)-1-piperazinyl]propoxy}-3-methoxyphenyl)ethanone | C23H30N2O4

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

  • Molecular FormulaC23H30N2O4
  • Average mass398.495 Da
  • Monoisotopic mass398.220551 Da
  • ChemSpider ID2256617

More details:

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

1-(4-{2-Hydroxy-3-[4-(2-methylphenyl)-1-piperazinyl]propoxy}-3-methoxyphenyl)ethanon [German] [ACD/IUPAC Name]
1-(4-{2-Hydroxy-3-[4-(2-methylphenyl)-1-piperazinyl]propoxy}-3-methoxyphenyl)ethanone [ACD/IUPAC Name]
1-(4-{2-Hydroxy-3-[4-(2-méthylphényl)-1-pipérazinyl]propoxy}-3-méthoxyphényl)éthanone [French] [ACD/IUPAC Name]
1-(4-{2-Hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propoxy}-3-methoxyphenyl)ethanone
Ethanone, 1-[4-[2-hydroxy-3-[4-(2-methylphenyl)-1-piperazinyl]propoxy]-3-methoxyphenyl]- [ACD/Index Name]
1-(4-(2-hydroxy-3-(4-(o-tolyl)piperazin-1-yl)propoxy)-3-methoxyphenyl)ethanone
1-(4-{2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propoxy}-3-methoxyphenyl)ethan-1-one
1-[4-[2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propoxy]-3-methoxyphenyl]ethanone
825607-15-6 [RN]
UXIIGSSKBOZZIV-UHFFFAOYSA-N

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

AP-124/43237933 [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: 591.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 92.7±3.0 kJ/mol
    Flash Point: 311.3±30.1 °C
    Index of Refraction: 1.571
    Molar Refractivity: 113.3±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.71
    ACD/LogD (pH 5.5): 1.65
    ACD/BCF (pH 5.5): 4.74
    ACD/KOC (pH 5.5): 41.06
    ACD/LogD (pH 7.4): 2.96
    ACD/BCF (pH 7.4): 97.90
    ACD/KOC (pH 7.4): 847.87
    Polar Surface Area: 62 Å2
    Polarizability: 44.9±0.5 10-24cm3
    Surface Tension: 45.7±3.0 dyne/cm
    Molar Volume: 344.9±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) =  2.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  513.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.18E-013  (Modified Grain method)
    Subcooled liquid VP: 7.26E-011 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):  395
       log Kow used: 2.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3366.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.24E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.204E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.23  (KowWin est)
  Log Kaw used:  -16.473  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.703
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6314
   Biowin2 (Non-Linear Model)     :   0.2047
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7553  (months      )
   Biowin4 (Primary Survey Model) :   2.8897  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2531
   Biowin6 (MITI Non-Linear Model):   0.0362
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0096
 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):  9.68E-009 Pa (7.26E-011 mm Hg)
  Log Koa (Koawin est  ): 18.703
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  310 
       Octanol/air (Koa) model:  1.24E+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 = 334.5200 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.021 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    :  400.1
      Log Koc:  2.602 

 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 = -0.471 (BCF = 0.3382)
       log Kow used: 2.23 (estimated)

 Volatilization from Water:
    Henry LC:  8.24E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.418E+015  hours   (5.91E+013 days)
    Half-Life from Model Lake : 1.547E+016  hours   (6.447E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.52  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.42  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       9.34e-008       0.767        1000       
   Water     18.6            1.44e+003    1000       
   Soil      81.3            2.88e+003    1000       
   Sediment  0.101           1.3e+004     0          
     Persistence Time: 2.12e+003 hr

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