ChemSpider 2D Image | 1-(4-Biphenylyloxy)-3-[4-(2-ethylphenyl)-1-piperazinyl]-2-propanol | C27H32N2O2

1-(4-Biphenylyloxy)-3-[4-(2-ethylphenyl)-1-piperazinyl]-2-propanol

  • Molecular FormulaC27H32N2O2
  • Average mass416.555 Da
  • Monoisotopic mass416.246368 Da
  • ChemSpider ID10016167

More details:






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

1-(4-Biphenylyloxy)-3-[4-(2-ethylphenyl)-1-piperazinyl]-2-propanol [ACD/IUPAC Name]
1-(4-Biphenylyloxy)-3-[4-(2-ethylphenyl)-1-piperazinyl]-2-propanol [German] [ACD/IUPAC Name]
1-(4-Biphénylyloxy)-3-[4-(2-éthylphényl)-1-pipérazinyl]-2-propanol [French] [ACD/IUPAC Name]
1-Piperazineethanol, α-[([1,1'-biphenyl]-4-yloxy)methyl]-4-(2-ethylphenyl)- [ACD/Index Name]
1-([1,1'-biphenyl]-4-yloxy)-3-[4-(2-ethylphenyl)-1-piperazinyl]-2-propanol
1-[4-(2-ethylphenyl)piperazin-1-yl]-3-(4-phenylphenoxy)propan-2-ol
825608-86-4 [RN]
MJOLXPNSZSDEPM-UHFFFAOYSA-N

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

AP-263/43241318 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.1±0.1 g/cm3
    Boiling Point: 613.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.8±3.0 kJ/mol
    Flash Point: 325.1±31.5 °C
    Index of Refraction: 1.593
    Molar Refractivity: 125.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 6.22
    ACD/LogD (pH 5.5): 3.94
    ACD/BCF (pH 5.5): 262.20
    ACD/KOC (pH 5.5): 726.02
    ACD/LogD (pH 7.4): 5.26
    ACD/BCF (pH 7.4): 5419.06
    ACD/KOC (pH 7.4): 15004.81
    Polar Surface Area: 36 Å2
    Polarizability: 49.9±0.5 10-24cm3
    Surface Tension: 46.0±3.0 dyne/cm
    Molar Volume: 371.2±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) =  5.24
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  553.73  (Adapted Stein & Brown method)
        Melting Pt (deg C):  237.70  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.08E-014  (Modified Grain method)
        Subcooled liquid VP: 4.13E-012 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):  0.8193
           log Kow used: 5.24 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  2.7446 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   7.80E-016  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.392E-014 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  5.24  (KowWin est)
      Log Kaw used:  -13.496  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  18.736
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6121
       Biowin2 (Non-Linear Model)     :   0.1666
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.8180  (months      )
       Biowin4 (Primary Survey Model) :   2.8137  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.1618
       Biowin6 (MITI Non-Linear Model):   0.0034
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -2.8205
     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):  5.51E-010 Pa (4.13E-012 mm Hg)
      Log Koa (Koawin est  ): 18.736
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  5.45E+003 
           Octanol/air (Koa) model:  1.34E+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 = 335.2416 E-12 cm3/molecule-sec
          Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    22.972 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    :  1.439E+005
          Log Koc:  5.158 
    
     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 = 2.687 (BCF = 486.6)
           log Kow used: 5.24 (estimated)
    
     Volatilization from Water:
        Henry LC:  7.8E-016 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.532E+012  hours   (6.383E+010 days)
        Half-Life from Model Lake : 1.671E+013  hours   (6.964E+011 days)
    
     Removal In Wastewater Treatment:
        Total removal:              83.98  percent
        Total biodegradation:        0.72  percent
        Total sludge adsorption:    83.26  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       0.000886        0.766        1000       
       Water     5.29            1.44e+003    1000       
       Soil      67.8            2.88e+003    1000       
       Sediment  26.9            1.3e+004     0          
         Persistence Time: 3.71e+003 hr
    
    
    
    
                        

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