ChemSpider 2D Image | Methyl 4-{2-hydroxy-3-[4-(2-methoxyphenyl)-1-piperazinyl]propoxy}benzoate | C22H28N2O5

Methyl 4-{2-hydroxy-3-[4-(2-methoxyphenyl)-1-piperazinyl]propoxy}benzoate

  • Molecular FormulaC22H28N2O5
  • Average mass400.468 Da
  • Monoisotopic mass400.199829 Da
  • ChemSpider ID2212220

More details:

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

4-{2-Hydroxy-3-[4-(2-méthoxyphényl)-1-pipérazinyl]propoxy}benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[2-hydroxy-3-[4-(2-methoxyphenyl)-1-piperazinyl]propoxy]-, methyl ester [ACD/Index Name]
Methyl 4-{2-hydroxy-3-[4-(2-methoxyphenyl)-1-piperazinyl]propoxy}benzoate [ACD/IUPAC Name]
Methyl-4-{2-hydroxy-3-[4-(2-methoxyphenyl)-1-piperazinyl]propoxy}benzoat [German] [ACD/IUPAC Name]
32004-09-4 [RN]
4-{2-Hydroxy-3-[4-(2-methoxy-phenyl)-piperazin-1-yl]-propoxy}-benzoic acid methyl ester
methyl 4-(2-hydroxy-3-(4-(2-methoxyphenyl)piperazin-1-yl)propoxy)benzoate
methyl 4-{2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy}benzoate

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 579.8±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: 1.572
    Molar Refractivity: 110.2±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 3.72
    ACD/LogD (pH 5.5): 1.56
    ACD/BCF (pH 5.5): 3.65
    ACD/KOC (pH 5.5): 30.04
    ACD/LogD (pH 7.4): 3.00
    ACD/BCF (pH 7.4): 99.47
    ACD/KOC (pH 7.4): 818.90
    Polar Surface Area: 71 Å2
    Polarizability: 43.7±0.5 10-24cm3
    Surface Tension: 47.4±3.0 dyne/cm
    Molar Volume: 335.0±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) =  2.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  505.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21E-012  (Modified Grain method)
    Subcooled liquid VP: 1.28E-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):  300.9
       log Kow used: 2.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5687.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.64E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.119E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.36  (KowWin est)
  Log Kaw used:  -15.967  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.327
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7431
   Biowin2 (Non-Linear Model)     :   0.9289
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9885  (months      )
   Biowin4 (Primary Survey Model) :   3.2066  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4400
   Biowin6 (MITI Non-Linear Model):   0.1285
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1695
 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):  1.71E-008 Pa (1.28E-010 mm Hg)
  Log Koa (Koawin est  ): 18.327
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  176 
       Octanol/air (Koa) model:  5.21E+005 
   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 = 271.5675 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.358 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    :  406.1
      Log Koc:  2.609 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.253E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.753  years  
  Kb Half-Life at pH 7:      17.534  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.465 (BCF = 2.916)
       log Kow used: 2.36 (estimated)

 Volatilization from Water:
    Henry LC:  2.64E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.438E+014  hours   (1.849E+013 days)
    Half-Life from Model Lake : 4.842E+015  hours   (2.017E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.76  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.66  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       1.57e-007       0.945        1000       
   Water     16.5            1.44e+003    1000       
   Soil      83.4            2.88e+003    1000       
   Sediment  0.11            1.3e+004     0          
     Persistence Time: 2.24e+003 hr

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