ChemSpider 2D Image | S-(+)-Glaucine | C21H25NO4

S-(+)-Glaucine

  • Molecular FormulaC21H25NO4
  • Average mass355.427 Da
  • Monoisotopic mass355.178345 Da
  • ChemSpider ID15883
  • defined stereocentres - 1 of 1 defined stereocentres


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S-(+)-Glaucine
(+)-Glaucine
(6aS)-1,2,9,10-Tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]chinolin [German] [ACD/IUPAC Name]
(6aS)-1,2,9,10-Tétraméthoxy-6-méthyl-5,6,6a,7-tétrahydro-4H-dibenzo[de,g]quinoléine [French] [ACD/IUPAC Name]
(6aS)-1,2,9,10-Tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline [ACD/IUPAC Name]
(S)-5,6,6a,7-Tetrahydro-1,2,9,10-tetramethoxy-6-methyl-4H-dibenzo[de,g]quinoline
207-501-5 [EINECS]
475-81-0 [RN]
4H-Dibenzo[de,g]quinoline, 5,6,6a,7-tetrahydro-1,2,9,10-tetramethoxy-6-methyl-, (6aS)- [ACD/Index Name]
4H-Dibenzo[de,g]quinoline, 5,6,6a,7-tetrahydro-1,2,9,10-tetramethoxy-6-methyl-, (S)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS011385 [DBID]
AIDS-011385 [DBID]
C09446 [DBID]
NSC34396 [DBID]
  • Miscellaneous
    • Chemical Class:

      An aporphine alkaloid that is (<stereo>S</stereo>)-1,2,9,10-tetrahydroxy-6-methyl-5,6,6a,7-tetrahydro-4<element>H</element>-dibenzo[<ital>de,g</ital>]quinoline in which the four phenolic hydrogens ha ve been replaced by methyl groups. ChEBI CHEBI:5373
    • Drug Status:

      approved BIONET-Key Organics MD-0233
    • Compound Source:

      Alkaloid from a wide variety of genera in the Annonaceae ( Alphonsea, Annona, Polyalthia, Schefferomitra, Uvaria ), Berberidaceae ( Berberis, Mahonia ), Euphorbiaceae ( Croton Zerenex Molecular [ZBioX-0287]
    • Bio Activity:

      Shows antithrombotic, analgesic and antiinflammatory activity; Zerenex Molecular [ZBioX-0287]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 487.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.3±3.0 kJ/mol
Flash Point: 140.2±25.9 °C
Index of Refraction: 1.576
Molar Refractivity: 100.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.86
ACD/LogD (pH 5.5): 2.86
ACD/BCF (pH 5.5): 52.88
ACD/KOC (pH 5.5): 329.75
ACD/LogD (pH 7.4): 3.72
ACD/BCF (pH 7.4): 389.32
ACD/KOC (pH 7.4): 2427.97
Polar Surface Area: 40 Å2
Polarizability: 40.0±0.5 10-24cm3
Surface Tension: 41.2±3.0 dyne/cm
Molar Volume: 304.8±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) =  3.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  457.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.68E-009  (Modified Grain method)
    Subcooled liquid VP: 3.26E-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):  11.69
       log Kow used: 3.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.36444 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.56E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.272E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.03  (KowWin est)
  Log Kaw used:  -10.572  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.602
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0101
   Biowin2 (Non-Linear Model)     :   0.9972
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7767  (months      )
   Biowin4 (Primary Survey Model) :   3.2183  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2761
   Biowin6 (MITI Non-Linear Model):   0.0706
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5414
 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-005 Pa (3.26E-007 mm Hg)
  Log Koa (Koawin est  ): 13.602
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.069 
       Octanol/air (Koa) model:  9.82 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.714 
       Mackay model           :  0.847 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 241.7534 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.531 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.78 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.737E+005
      Log Koc:  5.676 

 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 = 1.635 (BCF = 43.12)
       log Kow used: 3.03 (estimated)

 Volatilization from Water:
    Henry LC:  6.56E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.683E+009  hours   (7.011E+007 days)
    Half-Life from Model Lake : 1.836E+010  hours   (7.648E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               5.95  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.83  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       1.49e-005       1.06         1000       
   Water     10.6            1.44e+003    1000       
   Soil      89.1            2.88e+003    1000       
   Sediment  0.284           1.3e+004     0          
     Persistence Time: 2.69e+003 hr




                    

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