ChemSpider 2D Image | (20xi)-Atisine | C22H33NO2

(20ξ)-Atisine

  • Molecular FormulaC22H33NO2
  • Average mass343.503 Da
  • Monoisotopic mass343.251129 Da
  • ChemSpider ID10207524

  • defined stereocentres - 7 of 8 defined stereocentres

More details:

Featured data source
The Merck Index Online

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

(20ξ)-Atisin [German] [ACD/IUPAC Name]
(20ξ)-Atisine [ACD/IUPAC Name]
(20ξ)-Atisine [French] [ACD/IUPAC Name]
9H,12cH-8a,11-Ethano-6,12b-propano-5H-benz[h]oxazolo[2,3-a]isoquinolin-9-ol, decahydro-6-methyl-10-methylene-, (6R,6aR,8aS,9R,11S,12aR,12bS)- [ACD/Index Name]
9H,12cH-8a,11-Ethano-6,12b-propano-5H-benz[h]oxazolo[2,3-a]isoquinolin-9-ol, decahydro-6-methyl-10-methylene-, (6R,6aR,8aS,9R,11S,12aR,12bS,12cS)- [ACD/Index Name]
1085811 [Beilstein]
Anthorine
  • Miscellaneous

    • Chemical Class:

      A organic heterohexacyclic compound and diterpene alkaloid isolated from <ital>Aconitum anthora</ital>. In solution, it is a 2:1 mixture of readily interconvertible epimers at position 20 (the carbon attached to both the nitrogen and an oxygen atom). ChEBI CHEBI:2909
      A organic heterohexacyclic compound and diterpene alkaloid isolated from Aconitum anthora. In solution, it is a 2:1 mixture of readily interconvertible epimers at position 20 (the carbon ; attached to both the nitrogen and an oxygen atom). ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:2909
      A organic heterohexacyclic compound and diterpene alkaloid isolated from Aconitum anthora. In solution, it is a 2:1 mixture of readily interconvertible epimers at position 20 (the carbon attached to b oth the nitrogen and an oxygen atom). ChEBI CHEBI:2909

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

Density: 1.2±0.1 g/cm3
Boiling Point: 482.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 86.1±6.0 kJ/mol
Flash Point: 245.4±28.7 °C
Index of Refraction: 1.602
Molar Refractivity: 98.3±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.63
ACD/LogD (pH 5.5): 2.12
ACD/BCF (pH 5.5): 9.79
ACD/KOC (pH 5.5): 61.10
ACD/LogD (pH 7.4): 3.57
ACD/BCF (pH 7.4): 272.72
ACD/KOC (pH 7.4): 1702.49
Polar Surface Area: 33 Å2
Polarizability: 39.0±0.5 10-24cm3
Surface Tension: 50.1±5.0 dyne/cm
Molar Volume: 286.5±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) =  4.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  413.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.18E-009  (Modified Grain method)
    Subcooled liquid VP: 7.29E-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):  12.71
       log Kow used: 4.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27.971 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.31E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.752E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.37  (KowWin est)
  Log Kaw used:  -7.869  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.239
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3617
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7002  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7235  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2628
   Biowin6 (MITI Non-Linear Model):   0.0162
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7155
 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):  9.72E-006 Pa (7.29E-008 mm Hg)
  Log Koa (Koawin est  ): 12.239
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.309 
       Octanol/air (Koa) model:  0.426 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.918 
       Mackay model           :  0.961 
       Octanol/air (Koa) model:  0.971 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 208.7809 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.615 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.939 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7150
      Log Koc:  3.854 

 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 = 2.668 (BCF = 465.3)
       log Kow used: 4.37 (estimated)

 Volatilization from Water:
    Henry LC:  3.31E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.278E+006  hours   (1.366E+005 days)
    Half-Life from Model Lake : 3.576E+007  hours   (1.49E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              49.06  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    48.59  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       0.00469         1.17         1000       
   Water     4.62            4.32e+003    1000       
   Soil      90.3            8.64e+003    1000       
   Sediment  5.11            3.89e+004    0          
     Persistence Time: 6.4e+003 hr

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