ChemSpider 2D Image | 2-[4-(Adamantan-1-yl)phenoxy]-1-(4-phenyl-1-piperidinyl)ethanone | C29H35NO2

2-[4-(Adamantan-1-yl)phenoxy]-1-(4-phenyl-1-piperidinyl)ethanone

  • Molecular FormulaC29H35NO2
  • Average mass429.594 Da
  • Monoisotopic mass429.266785 Da
  • ChemSpider ID4465314

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

2-[4-(Adamantan-1-yl)phenoxy]-1-(4-phenyl-1-piperidinyl)ethanon [German] [ACD/IUPAC Name]
2-[4-(Adamantan-1-yl)phenoxy]-1-(4-phenyl-1-piperidinyl)ethanone [ACD/IUPAC Name]
2-[4-(Adamantan-1-yl)phénoxy]-1-(4-phényl-1-pipéridinyl)éthanone [French] [ACD/IUPAC Name]
2-[4-(Adamantan-1-yl)phenoxy]-1-(4-phenylpiperidin-1-yl)ethanone
Ethanone, 1-(4-phenyl-1-piperidinyl)-2-(4-tricyclo[3.3.1.13,7]dec-1-ylphenoxy)- [ACD/Index Name]
1-(4-phenylpiperidin-1-yl)-2-[4-(tricyclo[3.3.1.13,7]dec-1-yl)phenoxy]ethanone
1-{[4-(1-adamantyl)phenoxy]acetyl}-4-phenylpiperidine
2-(4-adamantanylphenoxy)-1-(4-phenylpiperidyl)ethan-1-one
2-[4-(1-adamantyl)phenoxy]-1-(4-phenylpiperidin-1-yl)ethanone
2-[4-(adamantan-1-yl)phenoxy]-1-(4-phenylpiperidin-1-yl)ethan-1-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A4071/0173440 [DBID]
ZINC04779428 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 608.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.4±3.0 kJ/mol
    Flash Point: 321.7±31.5 °C
    Index of Refraction: 1.601
    Molar Refractivity: 126.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 6.96
    ACD/LogD (pH 5.5): 6.33
    ACD/BCF (pH 5.5): 38078.46
    ACD/KOC (pH 5.5): 66135.34
    ACD/LogD (pH 7.4): 6.33
    ACD/BCF (pH 7.4): 38078.46
    ACD/KOC (pH 7.4): 66135.34
    Polar Surface Area: 30 Å2
    Polarizability: 50.3±0.5 10-24cm3
    Surface Tension: 48.8±3.0 dyne/cm
    Molar Volume: 370.3±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) =  7.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  537.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.93E-011  (Modified Grain method)
    Subcooled liquid VP: 3.09E-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):  0.001026
       log Kow used: 7.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00041929 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.67E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.063E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.37  (KowWin est)
  Log Kaw used:  -8.166  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.536
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8839
   Biowin2 (Non-Linear Model)     :   0.9242
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8725  (months      )
   Biowin4 (Primary Survey Model) :   3.2934  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1718
   Biowin6 (MITI Non-Linear Model):   0.0288
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6659
 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):  4.12E-007 Pa (3.09E-009 mm Hg)
  Log Koa (Koawin est  ): 15.536
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.28 
       Octanol/air (Koa) model:  843 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  84.1866 E-12 cm3/molecule-sec
      Half-Life =     0.127 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.525 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.782E+007
      Log Koc:  7.251 

 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 = 4.309 (BCF = 2.036e+004)
       log Kow used: 7.37 (estimated)

 Volatilization from Water:
    Henry LC:  1.67E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.267E+006  hours   (3.028E+005 days)
    Half-Life from Model Lake : 7.927E+007  hours   (3.303E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.95  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.18  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       0.0224          3.05         1000       
   Water     1.4             1.44e+003    1000       
   Soil      33.3            2.88e+003    1000       
   Sediment  65.3            1.3e+004     0          
     Persistence Time: 4.95e+003 hr

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