ChemSpider 2D Image | (4-Benzyl-1-piperidinyl){4-[(2-methoxyphenoxy)methyl]phenyl}methanone | C27H29NO3

(4-Benzyl-1-piperidinyl){4-[(2-methoxyphenoxy)methyl]phenyl}methanone

  • Molecular FormulaC27H29NO3
  • Average mass415.524 Da
  • Monoisotopic mass415.214752 Da
  • ChemSpider ID873723

More details:

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

(4-Benzyl-1-piperidinyl){4-[(2-methoxyphenoxy)methyl]phenyl}methanon [German] [ACD/IUPAC Name]
(4-Benzyl-1-piperidinyl){4-[(2-methoxyphenoxy)methyl]phenyl}methanone [ACD/IUPAC Name]
(4-Benzyl-1-pipéridinyl){4-[(2-méthoxyphénoxy)méthyl]phényl}méthanone [French] [ACD/IUPAC Name]
Methanone, [4-[(2-methoxyphenoxy)methyl]phenyl][4-(phenylmethyl)-1-piperidinyl]- [ACD/Index Name]
(4-benzylpiperidin-1-yl)-[4-[(2-methoxyphenoxy)methyl]phenyl]methanone
(4-benzylpiperidin-1-yl){4-[(2-methoxyphenoxy)methyl]phenyl}methanone
438464-90-5 [RN]
4-BENZYL-1-[4-(2-METHOXYPHENOXYMETHYL)BENZOYL]PIPERIDINE
4-benzyl-1-{4-[(2-methoxyphenoxy)methyl]benzoyl}piperidine
AC1LK3X8
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/14002800 [DBID]
ZINC00671933 [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: 580.5±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.8±3.0 kJ/mol
    Flash Point: 304.9±25.9 °C
    Index of Refraction: 1.598
    Molar Refractivity: 123.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.82
    ACD/LogD (pH 5.5): 4.53
    ACD/BCF (pH 5.5): 1625.21
    ACD/KOC (pH 5.5): 6917.79
    ACD/LogD (pH 7.4): 4.53
    ACD/BCF (pH 7.4): 1625.21
    ACD/KOC (pH 7.4): 6917.79
    Polar Surface Area: 39 Å2
    Polarizability: 48.9±0.5 10-24cm3
    Surface Tension: 47.5±3.0 dyne/cm
    Molar Volume: 361.5±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) =  5.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  543.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.27E-011  (Modified Grain method)
    Subcooled liquid VP: 2.18E-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):  0.04314
       log Kow used: 5.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0013191 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.33E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.610E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.57  (KowWin est)
  Log Kaw used:  -10.866  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.436
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2064
   Biowin2 (Non-Linear Model)     :   0.9987
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0576  (months      )
   Biowin4 (Primary Survey Model) :   3.5442  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0802
   Biowin6 (MITI Non-Linear Model):   0.0221
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0475
 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):  2.91E-007 Pa (2.18E-009 mm Hg)
  Log Koa (Koawin est  ): 16.436
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10.3 
       Octanol/air (Koa) model:  6.7E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  66.3953 E-12 cm3/molecule-sec
      Half-Life =     0.161 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.933 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.637E+005
      Log Koc:  5.984 

 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 = 3.587 (BCF = 3863)
       log Kow used: 5.57 (estimated)

 Volatilization from Water:
    Henry LC:  3.33E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.584E+009  hours   (1.493E+008 days)
    Half-Life from Model Lake :  3.91E+010  hours   (1.629E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              89.10  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.35  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       0.000633        3.87         1000       
   Water     3.78            1.44e+003    1000       
   Soil      59.2            2.88e+003    1000       
   Sediment  37              1.3e+004     0          
     Persistence Time: 4.41e+003 hr

    Click to predict properties on the Chemicalize site


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