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

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

  • Molecular FormulaC27H32N2O2
  • Average mass416.555 Da
  • Monoisotopic mass416.246368 Da
  • ChemSpider ID10016165

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

1-(4-Biphenylyloxy)-3-[4-(4-ethylphenyl)-1-piperazinyl]-2-propanol [ACD/IUPAC Name]
1-(4-Biphenylyloxy)-3-[4-(4-ethylphenyl)-1-piperazinyl]-2-propanol [German] [ACD/IUPAC Name]
1-(4-Biphénylyloxy)-3-[4-(4-éthylphényl)-1-pipérazinyl]-2-propanol [French] [ACD/IUPAC Name]
1-Piperazineethanol, α-[([1,1'-biphenyl]-4-yloxy)methyl]-4-(4-ethylphenyl)- [ACD/Index Name]
1-([1,1'-biphenyl]-4-yloxy)-3-[4-(4-ethylphenyl)-1-piperazinyl]-2-propanol
1-[4-(4-ethylphenyl)piperazin-1-yl]-3-(4-phenylphenoxy)propan-2-ol
825608-84-2 [RN]
AGN-PC-00H9U7
AKOS016028240
HRAAQMQXNSBCAS-UHFFFAOYSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AP-263/43241316 [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): 3.87
    ACD/BCF (pH 5.5): 222.74
    ACD/KOC (pH 5.5): 616.73
    ACD/LogD (pH 7.4): 5.24
    ACD/BCF (pH 7.4): 5144.71
    ACD/KOC (pH 7.4): 14245.18
    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    :  1.41E+005
      Log Koc:  5.149 

 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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