ChemSpider 2D Image | 1-{[2-(4-Methoxyphenyl)-1,3-dioxolan-4-yl]methyl}piperidine | C16H23NO3

1-{[2-(4-Methoxyphenyl)-1,3-dioxolan-4-yl]methyl}piperidine

  • Molecular FormulaC16H23NO3
  • Average mass277.359 Da
  • Monoisotopic mass277.167786 Da
  • ChemSpider ID2106474

More details:

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

1-[2-(4-Methoxy-phenyl)-[1,3]dioxolan-4-ylmethyl]-piperidine
1-{[2-(4-Methoxyphenyl)-1,3-dioxolan-4-yl]methyl}piperidin [German] [ACD/IUPAC Name]
1-{[2-(4-Methoxyphenyl)-1,3-dioxolan-4-yl]methyl}piperidine [ACD/IUPAC Name]
1-{[2-(4-Méthoxyphényl)-1,3-dioxolan-4-yl]méthyl}pipéridine [French] [ACD/IUPAC Name]
Piperidine, 1-[[2-(4-methoxyphenyl)-1,3-dioxolan-4-yl]methyl]- [ACD/Index Name]
1-[[2-(4-methoxyphenyl)-1,3-dioxolan-4-yl]methyl]piperidine
304687-50-1 [RN]

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

BAS 00190107 [DBID]
CBDivE_005173 [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: 394.9±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.5±3.0 kJ/mol
    Flash Point: 116.2±23.7 °C
    Index of Refraction: 1.532
    Molar Refractivity: 77.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.07
    ACD/LogD (pH 5.5): 0.06
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.22
    ACD/LogD (pH 7.4): 1.52
    ACD/BCF (pH 7.4): 3.83
    ACD/KOC (pH 7.4): 35.58
    Polar Surface Area: 31 Å2
    Polarizability: 30.7±0.5 10-24cm3
    Surface Tension: 39.4±3.0 dyne/cm
    Molar Volume: 250.1±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) =  2.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  366.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  125.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.16E-006  (Modified Grain method)
    Subcooled liquid VP: 5.23E-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):  1530
       log Kow used: 2.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2160.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.23E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.231E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.39  (KowWin est)
  Log Kaw used:  -8.529  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.919
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1526
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2560  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2172  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2041
   Biowin6 (MITI Non-Linear Model):   0.0612
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6581
 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):  0.00697 Pa (5.23E-005 mm Hg)
  Log Koa (Koawin est  ): 10.919
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00043 
       Octanol/air (Koa) model:  0.0204 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0153 
       Mackay model           :  0.0333 
       Octanol/air (Koa) model:  0.62 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 149.4858 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.859 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0243 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  206.7
      Log Koc:  2.315 

 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 = 1.142 (BCF = 13.87)
       log Kow used: 2.39 (estimated)

 Volatilization from Water:
    Henry LC:  7.23E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.349E+007  hours   (5.619E+005 days)
    Half-Life from Model Lake : 1.471E+008  hours   (6.13E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.82  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.72  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       0.000621        1.72         1000       
   Water     17.3            900          1000       
   Soil      82.6            1.8e+003     1000       
   Sediment  0.117           8.1e+003     0          
     Persistence Time: 1.6e+003 hr

    Click to predict properties on the Chemicalize site


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