ChemSpider 2D Image | [2-(3-Pyridinyl)-1-piperidinyl][(3aR,5S,5aR,8aS,8bR)-2,2,7,7-tetramethyltetrahydro-3aH-bis[1,3]dioxolo[4,5-b:4',5'-d]pyran-5-yl]methanone | C22H30N2O6

[2-(3-Pyridinyl)-1-piperidinyl][(3aR,5S,5aR,8aS,8bR)-2,2,7,7-tetramethyltetrahydro-3aH-bis[1,3]dioxolo[4,5-b:4',5'-d]pyran-5-yl]methanone

  • Molecular FormulaC22H30N2O6
  • Average mass418.483 Da
  • Monoisotopic mass418.210388 Da
  • ChemSpider ID17461885

  • defined stereocentres - 5 of 6 defined stereocentres

More details:

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

[2-(3-Pyridinyl)-1-piperidinyl][(3aR,5S,5aR,8aS,8bR)-2,2,7,7-tetramethyltetrahydro-3aH-bis[1,3]dioxolo[4,5-b:4',5'-d]pyran-5-yl]methanon [German] [ACD/IUPAC Name]
[2-(3-Pyridinyl)-1-piperidinyl][(3aR,5S,5aR,8aS,8bR)-2,2,7,7-tetramethyltetrahydro-3aH-bis[1,3]dioxolo[4,5-b:4',5'-d]pyran-5-yl]methanone [ACD/IUPAC Name]
[2-(3-Pyridinyl)-1-pipéridinyl][(3aR,5S,5aR,8aS,8bR)-2,2,7,7-tétraméthyltétrahydro-3aH-bis[1,3]dioxolo[4,5-b:4',5'-d]pyran-5-yl]méthanone [French] [ACD/IUPAC Name]
[(3aR,5S,5aR,8aS,8bR)-2,2,7,7-tetramethyl-5,5a,8a,8b-tetrahydro-3aH-di[1,3]dioxolo[5,4-a:5',4'-d]pyran-5-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone
484048-99-9 [RN]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 563.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.7±3.0 kJ/mol
    Flash Point: 294.6±30.1 °C
    Index of Refraction: 1.524
    Molar Refractivity: 106.8±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.99
    ACD/LogD (pH 5.5): 3.40
    ACD/BCF (pH 5.5): 192.80
    ACD/KOC (pH 5.5): 1240.78
    ACD/LogD (pH 7.4): 3.69
    ACD/BCF (pH 7.4): 374.95
    ACD/KOC (pH 7.4): 2412.96
    Polar Surface Area: 79 Å2
    Polarizability: 42.3±0.5 10-24cm3
    Surface Tension: 39.6±3.0 dyne/cm
    Molar Volume: 349.2±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) =  2.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  506.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.8E-010  (Modified Grain method)
    Subcooled liquid VP: 1.92E-008 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):  211.7
       log Kow used: 2.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7729.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.04E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.682E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.75  (KowWin est)
  Log Kaw used:  -19.079  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.829
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.5008
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5384  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0751  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1313
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9952
 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):  2.56E-006 Pa (1.92E-008 mm Hg)
  Log Koa (Koawin est  ): 21.829
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.17 
       Octanol/air (Koa) model:  1.66E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.977 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 112.2688 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.143 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.983 (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 = 1.415 (BCF = 25.98)
       log Kow used: 2.75 (estimated)

 Volatilization from Water:
    Henry LC:  2.04E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.871E+017  hours   (2.446E+016 days)
    Half-Life from Model Lake : 6.405E+018  hours   (2.669E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               4.05  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.94  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       3.27e-013       2.29         1000       
   Water     8.95            4.32e+003    1000       
   Soil      90.9            8.64e+003    1000       
   Sediment  0.138           3.89e+004    0          
     Persistence Time: 5.66e+003 hr

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