ChemSpider 2D Image | 1-(4-Phenyl-piperazin-1-yl)-3-p-tolyloxy-propan-2-ol | C20H26N2O2

1-(4-Phenyl-piperazin-1-yl)-3-p-tolyloxy-propan-2-ol

  • Molecular FormulaC20H26N2O2
  • Average mass326.433 Da
  • Monoisotopic mass326.199432 Da
  • ChemSpider ID228453

More details:

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

1-(4-Methylphenoxy)-3-(4-phenyl-1-piperazinyl)-2-propanol [ACD/IUPAC Name]
1-(4-Methylphenoxy)-3-(4-phenyl-1-piperazinyl)-2-propanol [German] [ACD/IUPAC Name]
1-(4-Méthylphénoxy)-3-(4-phényl-1-pipérazinyl)-2-propanol [French] [ACD/IUPAC Name]
1-(4-Methylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol
1-(4-Phenyl-piperazin-1-yl)-3-p-tolyloxy-propan-2-ol
1-Piperazineethanol, α-[(4-methylphenoxy)methyl]-4-phenyl- [ACD/Index Name]
1-(4-phenylpiperazin-1-yl)-3-(p-tolyloxy)propan-2-ol
110080-42-7 [RN]
3-(4-methylphenoxy)-1-(4-phenylpiperazinyl)propan-2-ol

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

AP-083/15505008 [DBID]
BAS 02937505 [DBID]
IFLab1_004470 [DBID]
MLS000110429 [DBID]
NCIOpen2_009630 [DBID]
NSC91373 [DBID]
SMR000106359 [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: 511.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 82.3±3.0 kJ/mol
    Flash Point: 262.9±30.1 °C
    Index of Refraction: 1.582
    Molar Refractivity: 96.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.03
    ACD/LogD (pH 5.5): 2.25
    ACD/BCF (pH 5.5): 15.18
    ACD/KOC (pH 5.5): 108.50
    ACD/LogD (pH 7.4): 3.40
    ACD/BCF (pH 7.4): 217.00
    ACD/KOC (pH 7.4): 1550.64
    Polar Surface Area: 36 Å2
    Polarizability: 38.3±0.5 10-24cm3
    Surface Tension: 46.3±3.0 dyne/cm
    Molar Volume: 289.4±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) =  2.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  443.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.1E-010  (Modified Grain method)
    Subcooled liquid VP: 9.27E-009 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):  245.2
       log Kow used: 2.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1963.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.65E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.679E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.99  (KowWin est)
  Log Kaw used:  -12.505  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.495
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6550
   Biowin2 (Non-Linear Model)     :   0.4182
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0172  (months      )
   Biowin4 (Primary Survey Model) :   2.9437  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1702
   Biowin6 (MITI Non-Linear Model):   0.0408
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6092
 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):  1.24E-006 Pa (9.27E-009 mm Hg)
  Log Koa (Koawin est  ): 15.495
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.43 
       Octanol/air (Koa) model:  767 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 309.8922 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.851 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1932
      Log Koc:  3.286 

 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 = 0.951 (BCF = 8.928)
       log Kow used: 2.99 (estimated)

 Volatilization from Water:
    Henry LC:  7.65E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.383E+011  hours   (5.762E+009 days)
    Half-Life from Model Lake : 1.508E+012  hours   (6.285E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               5.61  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.48  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       4.65e-006       0.828        1000       
   Water     10.8            1.44e+003    1000       
   Soil      89              2.88e+003    1000       
   Sediment  0.263           1.3e+004     0          
     Persistence Time: 2.68e+003 hr

    Click to predict properties on the Chemicalize site


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