ChemSpider 2D Image | 7'-O-demethylisocephaeline | C27H36N2O4

7'-O-demethylisocephaeline

  • Molecular FormulaC27H36N2O4
  • Average mass452.586 Da
  • Monoisotopic mass452.267517 Da
  • ChemSpider ID9060170
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

(1'β)-10,11-Dimethoxyemetan-6',7'-diol [ACD/IUPAC Name]
(1'β)-10,11-Dimethoxyemetan-6',7'-diol [German] [ACD/IUPAC Name]
(1'β)-10,11-Diméthoxyémétan-6',7'-diol [French] [ACD/IUPAC Name]
6,7-Isoquinolinediol, 1-[[(2S,3R,11bS)-3-ethyl-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-2H-benzo[a]quinolizin-2-yl]methyl]-1,2,3,4-tetrahydro-, (1S)- [ACD/Index Name]
7'-O-demethylisocephaeline
(1S)-1-{[(2S,4S,5R)-5-ethyl-12,13-dimethoxy-7-azatricyclo[8.4.0.02,7]tetradeca-1(10),11,13-trien-4-yl]methyl}-1,2,3,4-tetrahydroisoquinoline-6,7-diol
(1S)-1-{[(2S,4S,5R)-5-ethyl-12,13-dimethoxy-7-azatricyclo[8.4.0.02,7]tetradeca-1(14),10,12-trien-4-yl]methyl}-1,2,3,4-tetrahydroisoquinoline-6,7-diol
https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:65740
  • Miscellaneous
    • Chemical Class:

      A pyridoisoquinoline consisting of (1'<stereo>beta</stereo>)-emetan substituted by hydroxy groups at positions 6' and 7' and methoxy groups at positions 10 and 11. It is isolated from <ital>Psychotria klugii</ital> and exhibits antileishmanial activity. ChEBI CHEBI:65740
      A pyridoisoquinoline consisting of (1'beta)-emetan substituted by hydroxy groups at positions 6' and 7' and methoxy groups at positions 10 and 11. It is isolated from Psychotria; klugii and exhibits antileishmanial activity. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:65740

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

Density: 1.3±0.1 g/cm3
Boiling Point: 625.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 96.0±3.0 kJ/mol
Flash Point: 332.3±31.5 °C
Index of Refraction: 1.638
Molar Refractivity: 128.8±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.78
ACD/LogD (pH 5.5): -0.29
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.29
ACD/BCF (pH 7.4): 1.41
ACD/KOC (pH 7.4): 8.62
Polar Surface Area: 74 Å2
Polarizability: 51.0±0.5 10-24cm3
Surface Tension: 60.8±5.0 dyne/cm
Molar Volume: 358.3±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) =  4.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  588.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  253.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.45E-015  (Modified Grain method)
    Subcooled liquid VP: 1.38E-012 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):  6.688
       log Kow used: 4.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.772 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.55E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.962E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.59  (KowWin est)
  Log Kaw used:  -19.198  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.788
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0854
   Biowin2 (Non-Linear Model)     :   0.9496
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8154  (months      )
   Biowin4 (Primary Survey Model) :   3.0466  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0611
   Biowin6 (MITI Non-Linear Model):   0.0034
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6910
 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):  1.84E-010 Pa (1.38E-012 mm Hg)
  Log Koa (Koawin est  ): 23.788
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.63E+004 
       Octanol/air (Koa) model:  1.51E+011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 285.2614 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.997 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.706E+007
      Log Koc:  7.232 

 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 = 2.834 (BCF = 682.3)
       log Kow used: 4.59 (estimated)

 Volatilization from Water:
    Henry LC:  1.55E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.036E+017  hours   (3.348E+016 days)
    Half-Life from Model Lake : 8.767E+018  hours   (3.653E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              60.67  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    60.11  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       7.44e-009       0.9          1000       
   Water     7.47            1.44e+003    1000       
   Soil      83.5            2.88e+003    1000       
   Sediment  9.08            1.3e+004     0          
     Persistence Time: 3.14e+003 hr




                    

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