ChemSpider 2D Image | 6-Iso-spectaline | C20H39NO2

6-Iso-spectaline

  • Molecular FormulaC20H39NO2
  • Average mass325.529 Da
  • Monoisotopic mass325.298065 Da
  • ChemSpider ID9556700

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

14-[(2R,5R,6R)-5-Hydroxy-6-methyl-2-piperidinyl]-2-tetradecanon [German] [ACD/IUPAC Name]
14-[(2R,5R,6R)-5-Hydroxy-6-methyl-2-piperidinyl]-2-tetradecanone [ACD/IUPAC Name]
14-[(2R,5R,6R)-5-Hydroxy-6-méthyl-2-pipéridinyl]-2-tétradécanone [French] [ACD/IUPAC Name]
2-Tetradecanone, 14-[(2R,5R,6R)-5-hydroxy-6-methyl-2-piperidinyl]- [ACD/Index Name]
6-Iso-spectaline
14-[(2R,5R,6R)-5-hydroxy-6-methylpiperidin-2-yl]tetradecan-2-one
iso-6-spectaline
  • Miscellaneous

    • Compound Source:

      Isolated from a plant Susan Richardson [Structure found in ChemSpider, confirmed from ChEMBL and DOI: 10.1021/np0303963]
      Senna spectabilis (Fabaceae) Susan Richardson [Structure found in ChemSpider, confirmed from ChEMBL and DOI: 10.1021/np0303963]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 451.3±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 81.9±6.0 kJ/mol
Flash Point: 226.7±23.2 °C
Index of Refraction: 1.467
Molar Refractivity: 97.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 0
ACD/LogP: 4.75
ACD/LogD (pH 5.5): 1.50
ACD/BCF (pH 5.5): 1.49
ACD/KOC (pH 5.5): 6.16
ACD/LogD (pH 7.4): 2.15
ACD/BCF (pH 7.4): 6.68
ACD/KOC (pH 7.4): 27.67
Polar Surface Area: 49 Å2
Polarizability: 38.7±0.5 10-24cm3
Surface Tension: 33.2±3.0 dyne/cm
Molar Volume: 352.2±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) =  4.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  425.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.38E-009  (Modified Grain method)
    Subcooled liquid VP: 3.26E-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):  6.77
       log Kow used: 4.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.65 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.68E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.731E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.82  (KowWin est)
  Log Kaw used:  -9.163  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.983
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9120
   Biowin2 (Non-Linear Model)     :   0.5401
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6417  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5286  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7264
   Biowin6 (MITI Non-Linear Model):   0.4896
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7853
 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):  4.35E-006 Pa (3.26E-008 mm Hg)
  Log Koa (Koawin est  ): 13.983
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.69 
       Octanol/air (Koa) model:  23.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.961 
       Mackay model           :  0.982 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 145.4679 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.882 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.972 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3206
      Log Koc:  3.506 

 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 = 2.011 (BCF = 102.6)
       log Kow used: 4.82 (estimated)

 Volatilization from Water:
    Henry LC:  1.68E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.288E+007  hours   (2.62E+006 days)
    Half-Life from Model Lake :  6.86E+008  hours   (2.858E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              71.19  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    70.56  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       0.00322         1.76         1000       
   Water     9.16            900          1000       
   Soil      76.7            1.8e+003     1000       
   Sediment  14.1            8.1e+003     0          
     Persistence Time: 2.06e+003 hr

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