ChemSpider 2D Image | 2-{4-[1-(3-Phenoxybenzyl)-4-piperidinyl]-1-piperazinyl}ethanol | C24H33N3O2

2-{4-[1-(3-Phenoxybenzyl)-4-piperidinyl]-1-piperazinyl}ethanol

  • Molecular FormulaC24H33N3O2
  • Average mass395.538 Da
  • Monoisotopic mass395.257263 Da
  • ChemSpider ID1103087

More details:

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

1-Piperazineethanol, 4-[1-[(3-phenoxyphenyl)methyl]-4-piperidinyl]- [ACD/Index Name]
2-{4-[1-(3-Phenoxybenzyl)-4-piperidinyl]-1-piperazinyl}ethanol [ACD/IUPAC Name]
2-{4-[1-(3-Phenoxybenzyl)-4-piperidinyl]-1-piperazinyl}ethanol [German] [ACD/IUPAC Name]
2-{4-[1-(3-Phénoxybenzyl)-4-pipéridinyl]-1-pipérazinyl}éthanol [French] [ACD/IUPAC Name]
4-[1-[(3-Phenoxyphenyl)methyl]-4-piperidinyl]-1-piperazineethanol
431910-61-1 [RN]
2-(4-{1-[(3-PHENOXYPHENYL)METHYL]PIPERIDIN-4-YL}PIPERAZIN-1-YL)ETHAN-1-OL
2-(4-{1-[(3-PHENOXYPHENYL)METHYL]PIPERIDIN-4-YL}PIPERAZIN-1-YL)ETHANOL
2-{4-[1-(3-phenoxybenzyl)piperidin-4-yl]piperazin-1-yl}ethanol
2-{4-[1-(3-Phenoxy-benzyl)-piperidin-4-yl]-piperazin-1-yl}-ethanol

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

Density: 1.2±0.1 g/cm3
Boiling Point: 537.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.7±3.0 kJ/mol
Flash Point: 278.6±30.1 °C
Index of Refraction: 1.595
Molar Refractivity: 116.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.14
ACD/LogD (pH 5.5): -1.30
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.34
ACD/BCF (pH 7.4): 3.02
ACD/KOC (pH 7.4): 32.91
Polar Surface Area: 39 Å2
Polarizability: 46.3±0.5 10-24cm3
Surface Tension: 49.5±3.0 dyne/cm
Molar Volume: 343.7±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) =  2.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.63E-013  (Modified Grain method)
    Subcooled liquid VP: 4.63E-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):  109.3
       log Kow used: 2.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  40844 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.65E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.729E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.91  (KowWin est)
  Log Kaw used:  -16.721  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.631
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3622
   Biowin2 (Non-Linear Model)     :   0.0161
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6845  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6245  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0754
   Biowin6 (MITI Non-Linear Model):   0.0040
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.5944
 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):  6.17E-009 Pa (4.63E-011 mm Hg)
  Log Koa (Koawin est  ): 19.631
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  486 
       Octanol/air (Koa) model:  1.05E+007 
   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 = 332.9039 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.133 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    :  8.815E+004
      Log Koc:  4.945 

 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 = 0.889 (BCF = 7.738)
       log Kow used: 2.91 (estimated)

 Volatilization from Water:
    Henry LC:  4.65E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.504E+015  hours   (1.043E+014 days)
    Half-Life from Model Lake : 2.732E+016  hours   (1.138E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               4.99  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.88  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       2.86e-008       0.771        1000       
   Water     7.49            4.32e+003    1000       
   Soil      92.3            8.64e+003    1000       
   Sediment  0.168           3.89e+004    0          
     Persistence Time: 6.21e+003 hr

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