ChemSpider 2D Image | 2-[1-(3,5-Dimethoxybenzyl)-2-piperazinyl]ethanol | C15H24N2O3

2-[1-(3,5-Dimethoxybenzyl)-2-piperazinyl]ethanol

  • Molecular FormulaC15H24N2O3
  • Average mass280.363 Da
  • Monoisotopic mass280.178680 Da
  • ChemSpider ID2260806

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

2-[1-(3,5-Dimethoxybenzyl)-2-piperazinyl]ethanol [ACD/IUPAC Name]
2-[1-(3,5-Dimethoxybenzyl)-2-piperazinyl]ethanol [German] [ACD/IUPAC Name]
2-[1-(3,5-Diméthoxybenzyl)-2-pipérazinyl]éthanol [French] [ACD/IUPAC Name]
2-Piperazineethanol, 1-[(3,5-dimethoxyphenyl)methyl]- [ACD/Index Name]
2-(1-(3,5-dimethoxybenzyl)piperazin-2-yl)ethanol
2-[(2R)-1-[(3,5-dimethoxyphenyl)methyl]piperazin-2-yl]ethanol
2-[1-(3,5-dimethoxybenzyl)-2-piperazinyl]-1-ethanol
2-[1-(3,5-dimethoxybenzyl)piperazin-2-yl]ethanol
2-[1-(3,5-Dimethoxy-benzyl)-piperazin-2-yl]-ethanol
2-[1-[(3,5-dimethoxyphenyl)methyl]piperazin-2-yl]ethanol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/43041397 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 431.2±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.4±3.0 kJ/mol
    Flash Point: 214.6±27.3 °C
    Index of Refraction: 1.530
    Molar Refractivity: 78.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 0.55
    ACD/LogD (pH 5.5): -2.07
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.80
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.44
    Polar Surface Area: 54 Å2
    Polarizability: 31.2±0.5 10-24cm3
    Surface Tension: 40.1±3.0 dyne/cm
    Molar Volume: 254.9±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) =  0.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  407.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.05E-009  (Modified Grain method)
    Subcooled liquid VP: 1.11E-007 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):  3.898e+004
       log Kow used: 0.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.935e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.79E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.833E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.73  (KowWin est)
  Log Kaw used:  -14.444  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.174
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9852
   Biowin2 (Non-Linear Model)     :   0.9715
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3930  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4822  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5183
   Biowin6 (MITI Non-Linear Model):   0.2093
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2941
 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):  1.48E-005 Pa (1.11E-007 mm Hg)
  Log Koa (Koawin est  ): 15.174
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.203 
       Octanol/air (Koa) model:  366 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.88 
       Mackay model           :  0.942 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 404.2672 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.050 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.911 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  244.1
      Log Koc:  2.387 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.73 (estimated)

 Volatilization from Water:
    Henry LC:  8.79E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.115E+013  hours   (4.647E+011 days)
    Half-Life from Model Lake : 1.217E+014  hours   (5.07E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       1.2e-008        0.635        1000       
   Water     43.1            900          1000       
   Soil      56.8            1.8e+003     1000       
   Sediment  0.0871          8.1e+003     0          
     Persistence Time: 1.02e+003 hr

    Click to predict properties on the Chemicalize site


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