ChemSpider 2D Image | 1-Benzyl-3-phenoxypiperidine | C18H21NO

1-Benzyl-3-phenoxypiperidine

  • Molecular FormulaC18H21NO
  • Average mass267.365 Da
  • Monoisotopic mass267.162323 Da
  • ChemSpider ID14419840

More details:

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

136421-63-1 [RN]
1-Benzyl-3-phenoxypiperidin [German] [ACD/IUPAC Name]
1-Benzyl-3-phenoxypiperidine [ACD/IUPAC Name]
1-Benzyl-3-phénoxypipéridine [French] [ACD/IUPAC Name]
Piperidine, 3-phenoxy-1-(phenylmethyl)- [ACD/Index Name]
[136421-63-1] [RN]
1-BENZYL-3-PHENOXYPIPERIDINE|1-BENZYL-3-PHENOXYPIPERIDINE
DS-13018
MFCD16659836 [MDL number]

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

CCRIS 4693 [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: 378.1±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 62.6±3.0 kJ/mol
    Flash Point: 111.4±28.3 °C
    Index of Refraction: 1.584
    Molar Refractivity: 82.1±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.90
    ACD/LogD (pH 5.5): 1.05
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 5.01
    ACD/LogD (pH 7.4): 2.67
    ACD/BCF (pH 7.4): 34.18
    ACD/KOC (pH 7.4): 209.42
    Polar Surface Area: 12 Å2
    Polarizability: 32.5±0.5 10-24cm3
    Surface Tension: 44.3±3.0 dyne/cm
    Molar Volume: 245.3±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) =  4.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  371.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  126.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.02E-006  (Modified Grain method)
    Subcooled liquid VP: 4.15E-005 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):  43.01
       log Kow used: 4.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.261 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.32E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.288E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.28  (KowWin est)
  Log Kaw used:  -6.268  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.548
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8031
   Biowin2 (Non-Linear Model)     :   0.9446
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3394  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2609  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1449
   Biowin6 (MITI Non-Linear Model):   0.0564
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0266
 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):  0.00553 Pa (4.15E-005 mm Hg)
  Log Koa (Koawin est  ): 10.548
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000542 
       Octanol/air (Koa) model:  0.00867 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0192 
       Mackay model           :  0.0416 
       Octanol/air (Koa) model:  0.41 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 143.1331 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.897 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0304 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.433E+004
      Log Koc:  4.871 

 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 = 2.592 (BCF = 390.8)
       log Kow used: 4.28 (estimated)

 Volatilization from Water:
    Henry LC:  1.32E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.253E+004  hours   (3022 days)
    Half-Life from Model Lake : 7.914E+005  hours   (3.297E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              44.19  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.76  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       0.0413          1.79         1000       
   Water     13.7            900          1000       
   Soil      80              1.8e+003     1000       
   Sediment  6.21            8.1e+003     0          
     Persistence Time: 1.39e+003 hr

    Click to predict properties on the Chemicalize site


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