ChemSpider 2D Image | Karakoline | C22H35NO4

Karakoline

  • Molecular FormulaC22H35NO4
  • Average mass377.518 Da
  • Monoisotopic mass377.256622 Da
  • ChemSpider ID390344
  • defined stereocentres - 11 of 12 defined stereocentres


More details:






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

(1α,14α,16β)-20-Ethyl-16-methoxy-4-methylaconitan-1,8,14-triol [German] [ACD/IUPAC Name]
(1α,14α,16β)-20-Ethyl-16-methoxy-4-methylaconitane-1,8,14-triol [ACD/IUPAC Name]
(1α,14α,16β)-20-Éthyl-16-méthoxy-4-méthylaconitane-1,8,14-triol [French] [ACD/IUPAC Name]
20-Ethyl-16-β-methoxy-4-methylaconitane-1-α,8,14-α-triol
39089-30-0 [RN]
Aconitane-1,8,14-triol, 20-ethyl-16-methoxy-4-methyl-, (1α,14α,16β)- [ACD/Index Name]
Karakoline
20-ethyl-16β-methoxy-4-methylaconitane-1α,8,14α-triol
Aconitane-1,8,14-triol, 20-ethyl-16-methoxy-4-methyl-, (1-α,14-α,16-β)-
Aconitane-1,8,14-triol, 20-ethyl-16-methoxy-4-methyl-,(1-α,14-α,16-β)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C08693 [DBID]
CHEBI:6113 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Chemical Class:

      An organonitrogen heterocyclic compound that is aconitane bearing hydroxy groups at the 1<stereo>alpha</stereo>, 8, and 14<stereo>alpha</stereo> positions and substituted at on the nitrogen and at pos itions 4 and 16<stereo>beta</stereo> by ethyl, methyl, and methoxy groups, respectively. ChEBI CHEBI:6113
      An organonitrogen heterocyclic compound that is aconitane bearing hydroxy groups at the 1alpha, 8, and 14alpha positions and substituted at on the nitrogen and at pos; itions 4 and 16beta by ethyl, me thyl, and methoxy groups, respectively. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:6113

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

Density: 1.3±0.1 g/cm3
Boiling Point: 540.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 94.0±6.0 kJ/mol
Flash Point: 280.5±30.1 °C
Index of Refraction: 1.623
Molar Refractivity: 101.7±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.26
ACD/LogD (pH 5.5): -2.65
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.25
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 73 Å2
Polarizability: 40.3±0.5 10-24cm3
Surface Tension: 59.9±5.0 dyne/cm
Molar Volume: 288.5±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) =  1.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  471.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.45E-012  (Modified Grain method)
    Subcooled liquid VP: 1.68E-010 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):  5058
       log Kow used: 1.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7838.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.52E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.406E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.09  (KowWin est)
  Log Kaw used:  -11.987  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.077
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2191
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7850  (months      )
   Biowin4 (Primary Survey Model) :   2.8039  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3118
   Biowin6 (MITI Non-Linear Model):   0.0046
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8109
 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):  2.24E-008 Pa (1.68E-010 mm Hg)
  Log Koa (Koawin est  ): 13.077
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  134 
       Octanol/air (Koa) model:  2.93 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 109.3820 E-12 cm3/molecule-sec
      Half-Life =     0.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.173 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  117.2
      Log Koc:  2.069 

 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 = 0.137 (BCF = 1.372)
       log Kow used: 1.09 (estimated)

 Volatilization from Water:
    Henry LC:  2.52E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.514E+010  hours   (1.881E+009 days)
    Half-Life from Model Lake : 4.925E+011  hours   (2.052E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.0018          2.35         1000       
   Water     42.1            1.44e+003    1000       
   Soil      57.8            2.88e+003    1000       
   Sediment  0.0921          1.3e+004     0          
     Persistence Time: 1.3e+003 hr




                    

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