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ChemSpider 2D Image | (-)-3-O-acetylspectaline | C22H41NO3

(-)-3-O-acetylspectaline

  • Molecular FormulaC22H41NO3
  • Average mass367.566 Da
  • Monoisotopic mass367.308655 Da
  • ChemSpider ID8649566
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(-)-3-O-acetylspectaline
(-)-3-O-acetyl-spectaline
(2R,3R,6S)-2-Methyl-6-(13-oxotetradecyl)-3-piperidinyl acetate [ACD/IUPAC Name]
(2R,3R,6S)-2-Methyl-6-(13-oxotetradecyl)-3-piperidinyl-acetat [German] [ACD/IUPAC Name]
(2R,3R,6S)-2-methyl-6-(13-oxotetradecyl)piperidin-3-yl acetate
2-Tetradecanone, 14-[(2S,5R,6R)-5-(acetyloxy)-6-methyl-2-piperidinyl]- [ACD/Index Name]
Acétate de (2R,3R,6S)-2-méthyl-6-(13-oxotétradécyl)-3-pipéridinyle [French] [ACD/IUPAC Name]
O-Acetylspectaline
  • Miscellaneous
    • Compound Source:

      Cassia spectabilis (Fabaceae), Senna spectabilis (Fabaceae) Susan Richardson [Structure found in DOI: 10.1248/cpb.56.407]
      Isolated from a plant Susan Richardson [Structure found in DOI: 10.1248/cpb.56.407]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 459.7±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.0±3.0 kJ/mol
Flash Point: 231.8±24.6 °C
Index of Refraction: 1.477
Molar Refractivity: 107.4±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 1
ACD/LogP: 5.64
ACD/LogD (pH 5.5): 2.37
ACD/BCF (pH 5.5): 6.91
ACD/KOC (pH 5.5): 19.06
ACD/LogD (pH 7.4): 3.44
ACD/BCF (pH 7.4): 81.74
ACD/KOC (pH 7.4): 225.41
Polar Surface Area: 55 Å2
Polarizability: 42.6±0.5 10-24cm3
Surface Tension: 36.4±5.0 dyne/cm
Molar Volume: 380.5±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) =  5.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  435.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.19E-008  (Modified Grain method)
    Subcooled liquid VP: 1.14E-006 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):  0.5232
       log Kow used: 5.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.84607 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.873E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.83  (KowWin est)
  Log Kaw used:  -7.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.181
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9074
   Biowin2 (Non-Linear Model)     :   0.9259
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5290  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5674  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7844
   Biowin6 (MITI Non-Linear Model):   0.5514
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7448
 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):  0.000152 Pa (1.14E-006 mm Hg)
  Log Koa (Koawin est  ): 13.181
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0197 
       Octanol/air (Koa) model:  3.72 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.416 
       Mackay model           :  0.612 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 139.7935 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.918 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.514 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.867E+004
      Log Koc:  4.457 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.276E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.722  years  
  Kb Half-Life at pH 7:      17.218  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.785 (BCF = 610.1)
       log Kow used: 5.83 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.03E+006  hours   (4.291E+004 days)
    Half-Life from Model Lake : 1.123E+007  hours   (4.681E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              91.27  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.51  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       0.00712         1.84         1000       
   Water     4.09            900          1000       
   Soil      49.3            1.8e+003     1000       
   Sediment  46.6            8.1e+003     0          
     Persistence Time: 2.95e+003 hr




                    

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