ChemSpider 2D Image | 1-[(4-Benzyl-1-piperidinyl)carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one | C22H29NO3

1-[(4-Benzyl-1-piperidinyl)carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one

  • Molecular FormulaC22H29NO3
  • Average mass355.471 Da
  • Monoisotopic mass355.214752 Da
  • ChemSpider ID3678835

More details:

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

1-[(4-Benzyl-1-piperidinyl)carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-on [German] [ACD/IUPAC Name]
1-[(4-Benzyl-1-piperidinyl)carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one [ACD/IUPAC Name]
1-[(4-Benzyl-1-pipéridinyl)carbonyl]-4,7,7-triméthyl-2-oxabicyclo[2.2.1]heptan-3-one [French] [ACD/IUPAC Name]
2-Oxabicyclo[2.2.1]heptan-3-one, 4,7,7-trimethyl-1-[[4-(phenylmethyl)-1-piperidinyl]carbonyl]- [ACD/Index Name]
1-(4-benzylpiperidine-1-carbonyl)-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one
1,7,7-trimethyl-4-{[4-benzylpiperidyl]carbonyl}-3-oxabicyclo[2.2.1]heptan-2-one
1-[(4-benzylpiperidin-1-yl)carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one
4-(4-benzylpiperidine-1-carbonyl)-1,7,7-trimethyl-3-oxabicyclo[2.2.1]heptan-2-one
613658-59-6 [RN]
AC1NAQ1E
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 525.5±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.0±3.0 kJ/mol
    Flash Point: 271.6±25.4 °C
    Index of Refraction: 1.570
    Molar Refractivity: 99.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.52
    ACD/LogD (pH 5.5): 2.70
    ACD/BCF (pH 5.5): 66.93
    ACD/KOC (pH 5.5): 705.36
    ACD/LogD (pH 7.4): 2.70
    ACD/BCF (pH 7.4): 66.93
    ACD/KOC (pH 7.4): 705.36
    Polar Surface Area: 47 Å2
    Polarizability: 39.5±0.5 10-24cm3
    Surface Tension: 48.1±3.0 dyne/cm
    Molar Volume: 303.8±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) =  3.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  484.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.52E-010  (Modified Grain method)
    Subcooled liquid VP: 6.88E-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):  5.543
       log Kow used: 3.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3545 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.189E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.53  (KowWin est)
  Log Kaw used:  -8.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.889
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5936
   Biowin2 (Non-Linear Model)     :   0.8742
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8104  (months      )
   Biowin4 (Primary Survey Model) :   3.2453  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4452
   Biowin6 (MITI Non-Linear Model):   0.2004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8627
 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):  9.17E-006 Pa (6.88E-008 mm Hg)
  Log Koa (Koawin est  ): 11.889
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.327 
       Octanol/air (Koa) model:  0.19 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.922 
       Mackay model           :  0.963 
       Octanol/air (Koa) model:  0.938 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.1240 E-12 cm3/molecule-sec
      Half-Life =     0.260 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.121 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.943 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.24E+004
      Log Koc:  4.795 

 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 = 2.019 (BCF = 104.4)
       log Kow used: 3.53 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.032E+007  hours   (4.299E+005 days)
    Half-Life from Model Lake : 1.125E+008  hours   (4.689E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              13.73  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.54  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       0.00881         6.24         1000       
   Water     9.42            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  0.874           1.3e+004     0          
     Persistence Time: 2.73e+003 hr

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