ChemSpider 2D Image | 2,2-Dimethoxy-1-(1-piperidinyl)ethanone | C9H17NO3

2,2-Dimethoxy-1-(1-piperidinyl)ethanone

  • Molecular FormulaC9H17NO3
  • Average mass187.236 Da
  • Monoisotopic mass187.120850 Da
  • ChemSpider ID9031513

More details:

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

16695-59-3 [RN]
2,2-Dimethoxy-1-(1-piperidinyl)ethanon [German] [ACD/IUPAC Name]
2,2-Dimethoxy-1-(1-piperidinyl)ethanone [ACD/IUPAC Name]
2,2-Diméthoxy-1-(1-pipéridinyl)éthanone [French] [ACD/IUPAC Name]
2,2-dimethoxy-1-(piperidin-1-yl)ethanone
Ethanone, 2,2-dimethoxy-1-(1-piperidinyl)- [ACD/Index Name]
[16695-59-3] [RN]
1-(Dimethoxyacetyl)piperidine
1-(Dimethoxyacetyl)piperidine, (Piperidin-1-yl)glyoxal dimethyl acetal, Oxo(piperidin-1-yl)acetaldehyde dimethyl acetal
1-(Dimethoxyacetyl)piperidine; (Piperidin-1-yl)glyoxal dimethyl acetal; Oxo(piperidin-1-yl)acetaldehyde dimethyl acetal
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 278.5±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 51.7±3.0 kJ/mol
    Flash Point: 122.3±24.6 °C
    Index of Refraction: 1.467
    Molar Refractivity: 48.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.41
    ACD/LogD (pH 5.5): 0.66
    ACD/BCF (pH 5.5): 1.86
    ACD/KOC (pH 5.5): 54.22
    ACD/LogD (pH 7.4): 0.66
    ACD/BCF (pH 7.4): 1.86
    ACD/KOC (pH 7.4): 54.22
    Polar Surface Area: 39 Å2
    Polarizability: 19.2±0.5 10-24cm3
    Surface Tension: 36.9±3.0 dyne/cm
    Molar Volume: 174.9±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) =  0.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  275.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  62.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00314  (Modified Grain method)
    Subcooled liquid VP: 0.00699 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):  3.028e+004
       log Kow used: 0.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.70E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.555E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.26  (KowWin est)
  Log Kaw used:  -7.957  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.217
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1738
   Biowin2 (Non-Linear Model)     :   0.0215
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7138  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7635  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3335
   Biowin6 (MITI Non-Linear Model):   0.2523
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1714
 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):  0.932 Pa (0.00699 mm Hg)
  Log Koa (Koawin est  ): 8.217
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.22E-006 
       Octanol/air (Koa) model:  4.05E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000116 
       Mackay model           :  0.000257 
       Octanol/air (Koa) model:  0.00323 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.6440 E-12 cm3/molecule-sec
      Half-Life =     0.300 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.601 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000187 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.26 (estimated)

 Volatilization from Water:
    Henry LC:  2.7E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.967E+006  hours   (1.236E+005 days)
    Half-Life from Model Lake : 3.237E+007  hours   (1.349E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.0037          7.2          1000       
   Water     45.3            900          1000       
   Soil      54.6            1.8e+003     1000       
   Sediment  0.0885          8.1e+003     0          
     Persistence Time: 984 hr

    Click to predict properties on the Chemicalize site


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