ChemSpider 2D Image | (-)-cassine | C18H35NO2

(-)-cassine

  • Molecular FormulaC18H35NO2
  • Average mass297.476 Da
  • Monoisotopic mass297.266785 Da
  • ChemSpider ID167832
  • defined stereocentres - 3 of 3 defined stereocentres


More details:



Featured data source



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

(-)-cassine
12-[(2S,5R,6R)-5-Hydroxy-6-methyl-2-piperidinyl]-2-dodecanon [German] [ACD/IUPAC Name]
12-[(2S,5R,6R)-5-Hydroxy-6-methyl-2-piperidinyl]-2-dodecanone [ACD/IUPAC Name]
12-[(2S,5R,6R)-5-Hydroxy-6-méthyl-2-pipéridinyl]-2-dodécanone [French] [ACD/IUPAC Name]
2-Dodecanone, 12-[(2S,5R,6R)-5-hydroxy-6-methyl-2-piperidinyl]- [ACD/Index Name]
Cassine
5227-24-7 [RN]

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

AIDS212047 [DBID]
AIDS-212047 [DBID]
C10136 [DBID]
  • Miscellaneous
    • Compound Source:

      Isolated from a plant Susan Richardson [Structure found in ChemSpider, confirmed from Natural Product Updates]
      Senna spectabilis (Fabaceae) Susan Richardson [Structure found in ChemSpider, confirmed from Natural Product Updates]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 424.8±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 78.4±6.0 kJ/mol
Flash Point: 210.7±23.2 °C
Index of Refraction: 1.466
Molar Refractivity: 88.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 3.68
ACD/LogD (pH 5.5): 0.61
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.02
ACD/LogD (pH 7.4): 1.26
ACD/BCF (pH 7.4): 1.41
ACD/KOC (pH 7.4): 9.08
Polar Surface Area: 49 Å2
Polarizability: 35.0±0.5 10-24cm3
Surface Tension: 33.2±3.0 dyne/cm
Molar Volume: 319.2±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) =  3.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  402.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.57E-009  (Modified Grain method)
    Subcooled liquid VP: 1.58E-007 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):  68.31
       log Kow used: 3.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  180.44 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.53E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.911E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.84  (KowWin est)
  Log Kaw used:  -9.409  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.249
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9253
   Biowin2 (Non-Linear Model)     :   0.6362
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7037  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5690  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7111
   Biowin6 (MITI Non-Linear Model):   0.4773
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7333
 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):  2.11E-005 Pa (1.58E-007 mm Hg)
  Log Koa (Koawin est  ): 13.249
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.142 
       Octanol/air (Koa) model:  4.36 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.837 
       Mackay model           :  0.919 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 142.6418 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.900 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.878 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  942.4
      Log Koc:  2.974 

 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 = 2.255 (BCF = 179.9)
       log Kow used: 3.84 (estimated)

 Volatilization from Water:
    Henry LC:  9.53E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.06E+008  hours   (4.415E+006 days)
    Half-Life from Model Lake : 1.156E+009  hours   (4.817E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              23.33  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.06  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       0.000494        1.8          1000       
   Water     11.2            900          1000       
   Soil      87              1.8e+003     1000       
   Sediment  1.81            8.1e+003     0          
     Persistence Time: 1.86e+003 hr




                    

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