ChemSpider 2D Image | 1-Benzyl-4,4-diethoxypiperidine | C16H25NO2

1-Benzyl-4,4-diethoxypiperidine

  • Molecular FormulaC16H25NO2
  • Average mass263.375 Da
  • Monoisotopic mass263.188538 Da
  • ChemSpider ID3148172

More details:

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

1-Benzyl-4,4-diethoxypiperidin [German] [ACD/IUPAC Name]
1-Benzyl-4,4-diethoxypiperidine [ACD/IUPAC Name]
1-Benzyl-4,4-diéthoxypipéridine [French] [ACD/IUPAC Name]
Piperidine, 4,4-diethoxy-1-(phenylmethyl)- [ACD/Index Name]
1-Benzyl-4,4-diethoxy-piperidine
93145-87-0 [RN]
AC1MZR52
AGN-PC-0L2B4E
BB_SC-2731
BBL030406
More...

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 331.5±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 57.4±3.0 kJ/mol
    Flash Point: 94.6±16.5 °C
    Index of Refraction: 1.528
    Molar Refractivity: 78.4±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.92
    ACD/LogD (pH 5.5): 1.57
    ACD/BCF (pH 5.5): 4.01
    ACD/KOC (pH 5.5): 35.52
    ACD/LogD (pH 7.4): 2.91
    ACD/BCF (pH 7.4): 89.34
    ACD/KOC (pH 7.4): 790.75
    Polar Surface Area: 22 Å2
    Polarizability: 31.1±0.5 10-24cm3
    Surface Tension: 39.4±5.0 dyne/cm
    Molar Volume: 254.7±5.0 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) =  3.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  339.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  106.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.85E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000239 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):  153.2
       log Kow used: 3.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  388.95 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.68E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.709E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.66  (KowWin est)
  Log Kaw used:  -6.823  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.483
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3337
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1549  (months      )
   Biowin4 (Primary Survey Model) :   3.0117  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0783
   Biowin6 (MITI Non-Linear Model):   0.0319
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9410
 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):  0.0319 Pa (0.000239 mm Hg)
  Log Koa (Koawin est  ): 10.483
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.41E-005 
       Octanol/air (Koa) model:  0.00746 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00339 
       Mackay model           :  0.00748 
       Octanol/air (Koa) model:  0.374 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 121.2879 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.058 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00543 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  452.3
      Log Koc:  2.655 

 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 = 2.115 (BCF = 130.3)
       log Kow used: 3.66 (estimated)

 Volatilization from Water:
    Henry LC:  3.68E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.582E+005  hours   (1.076E+004 days)
    Half-Life from Model Lake : 2.817E+006  hours   (1.174E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              17.21  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.00  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       0.0136          2.12         1000       
   Water     10.1            1.44e+003    1000       
   Soil      88.6            2.88e+003    1000       
   Sediment  1.3             1.3e+004     0          
     Persistence Time: 2.44e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement