ChemSpider 2D Image | 1-(1,4-Dioxaspiro[4.5]dec-2-ylmethyl)piperidine | C14H25NO2

1-(1,4-Dioxaspiro[4.5]dec-2-ylmethyl)piperidine

  • Molecular FormulaC14H25NO2
  • Average mass239.354 Da
  • Monoisotopic mass239.188522 Da
  • ChemSpider ID2368983

More details:

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

1-(1,4-Dioxaspiro[4.5]dec-2-ylmethyl)piperidin [German] [ACD/IUPAC Name]
1-(1,4-Dioxaspiro[4.5]dec-2-ylmethyl)piperidine [ACD/IUPAC Name]
1-(1,4-Dioxa-spiro[4.5]dec-2-ylmethyl)-piperidine
1-(1,4-Dioxaspiro[4.5]déc-2-ylméthyl)pipéridine [French] [ACD/IUPAC Name]
Piperidine, 1-(1,4-dioxaspiro[4.5]dec-2-ylmethyl)- [ACD/Index Name]
1-({1,4-dioxaspiro[4.5]decan-2-yl}methyl)piperidine
1-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)piperidine
1-{1,4-dioxaspiro[4.5]decan-2-ylmethyl}piperidine
28994-79-8 [RN]

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

BAS 00671272 [DBID]
CBDivE_005133 [DBID]
Enamine_003799 [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: 337.5±17.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 58.1±3.0 kJ/mol
    Flash Point: 114.0±9.6 °C
    Index of Refraction: 1.522
    Molar Refractivity: 68.1±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.82
    ACD/LogD (pH 5.5): -0.02
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.11
    ACD/LogD (pH 7.4): 1.44
    ACD/BCF (pH 7.4): 3.32
    ACD/KOC (pH 7.4): 32.03
    Polar Surface Area: 22 Å2
    Polarizability: 27.0±0.5 10-24cm3
    Surface Tension: 40.6±5.0 dyne/cm
    Molar Volume: 223.3±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) =  3.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  316.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  92.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000185  (Modified Grain method)
    Subcooled liquid VP: 0.00083 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):  226
       log Kow used: 3.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4363.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.75E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.578E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.61  (KowWin est)
  Log Kaw used:  -5.949  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.559
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4503
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1860  (months      )
   Biowin4 (Primary Survey Model) :   3.0415  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2646
   Biowin6 (MITI Non-Linear Model):   0.1055
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3422
 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):  0.111 Pa (0.00083 mm Hg)
  Log Koa (Koawin est  ): 9.559
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.71E-005 
       Octanol/air (Koa) model:  0.000889 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000978 
       Mackay model           :  0.00216 
       Octanol/air (Koa) model:  0.0664 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 130.5154 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.983 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00157 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  147.7
      Log Koc:  2.169 

 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 = 2.083 (BCF = 121)
       log Kow used: 3.61 (estimated)

 Volatilization from Water:
    Henry LC:  2.75E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.294E+004  hours   (1373 days)
    Half-Life from Model Lake : 3.595E+005  hours   (1.498E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              15.79  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.58  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       0.0396          1.97         1000       
   Water     12.7            1.44e+003    1000       
   Soil      85.9            2.88e+003    1000       
   Sediment  1.44            1.3e+004     0          
     Persistence Time: 1.86e+003 hr

    Click to predict properties on the Chemicalize site


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