ChemSpider 2D Image | 1-{(2R)-2-Hydroxy-3-[2-(3-methoxyphenoxy)ethoxy]propyl}-4-(4-methoxyphenyl)piperazin-1-ium | C23H33N2O5

1-{(2R)-2-Hydroxy-3-[2-(3-methoxyphenoxy)ethoxy]propyl}-4-(4-methoxyphenyl)piperazin-1-ium

  • Molecular FormulaC23H33N2O5
  • Average mass417.518 Da
  • Monoisotopic mass417.238403 Da
  • ChemSpider ID5468998

  • Charge - Charge

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

1-{(2R)-2-Hydroxy-3-[2-(3-methoxyphenoxy)ethoxy]propyl}-4-(4-methoxyphenyl)piperazin-1-ium [ACD/IUPAC Name]
1-{(2R)-2-Hydroxy-3-[2-(3-methoxyphenoxy)ethoxy]propyl}-4-(4-methoxyphenyl)piperazin-1-ium [German] [ACD/IUPAC Name]
1-{(2R)-2-Hydroxy-3-[2-(3-méthoxyphénoxy)éthoxy]propyl}-4-(4-méthoxyphényl)pipérazin-1-ium [French] [ACD/IUPAC Name]
Piperazinium, 1-[(2R)-2-hydroxy-3-[2-(3-methoxyphenoxy)ethoxy]propyl]-4-(4-methoxyphenyl)- [ACD/Index Name]

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

ZINC04188946 [DBID]

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

Density:
Boiling Point: 581.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.4±3.0 kJ/mol
Flash Point: 305.4±30.1 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 3.29
ACD/LogD (pH 5.5): 1.26
ACD/BCF (pH 5.5): 2.20
ACD/KOC (pH 5.5): 21.41
ACD/LogD (pH 7.4): 2.68
ACD/BCF (pH 7.4): 57.48
ACD/KOC (pH 7.4): 558.97
Polar Surface Area: 65 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  514.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.48E-013  (Modified Grain method)
    Subcooled liquid VP: 6.55E-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):  253
       log Kow used: 2.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2950.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.77E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.187E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.33  (KowWin est)
  Log Kaw used:  -16.812  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.142
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3458
   Biowin2 (Non-Linear Model)     :   0.0513
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7461  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0219  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3441
   Biowin6 (MITI Non-Linear Model):   0.0602
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3686
 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):  8.73E-009 Pa (6.55E-011 mm Hg)
  Log Koa (Koawin est  ): 19.142
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  344 
       Octanol/air (Koa) model:  3.4E+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 = 352.5154 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.846 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    :  907
      Log Koc:  2.958 

 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 = 0.443 (BCF = 2.771)
       log Kow used: 2.33 (estimated)

 Volatilization from Water:
    Henry LC:  3.77E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.169E+015  hours   (1.321E+014 days)
    Half-Life from Model Lake : 3.458E+016  hours   (1.441E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.69  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.60  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       2.48e-008       0.728        1000       
   Water     15.4            4.32e+003    1000       
   Soil      84.5            8.64e+003    1000       
   Sediment  0.101           3.89e+004    0          
     Persistence Time: 4.06e+003 hr

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