ChemSpider 2D Image | 12,13-Didehydro-2,3-dimethoxy-12,24-secostrychnidin-10-one | C23H26N2O4

12,13-Didehydro-2,3-dimethoxy-12,24-secostrychnidin-10-one

  • Molecular FormulaC23H26N2O4
  • Average mass394.464 Da
  • Monoisotopic mass394.189270 Da
  • ChemSpider ID20100218

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1R,13S,19S,21S)-14-(2-Hydroxyethyliden)-4,5-dimethoxy-8,16-diazahexacyclo[11.5.2.11,8.02,7.012,21.016,19]henicosa-2,4,6,11-tetraen-9-on [German] [ACD/IUPAC Name]
(1R,13S,19S,21S)-14-(2-Hydroxyethylidene)-4,5-dimethoxy-8,16-diazahexacyclo[11.5.2.11,8.02,7.012,21.016,19]henicosa-2,4,6,11-tetraen-9-one [ACD/IUPAC Name]
(1R,13S,19S,21S)-14-(2-Hydroxyéthylidène)-4,5-diméthoxy-8,16-diazahexacyclo[11.5.2.11,8.02,7.012,21.016,19]hénicosa-2,4,6,11-tétraén-9-one [French] [ACD/IUPAC Name]
12,13-Didehydro-2,3-dimethoxy-12,24-secostrychnidin-10-one
12,24-Secostrychnidin-10-one, 12,13-didehydro-2,3-dimethoxy-
12H-1,12-Ethano-9H-pyrido[1,2,3-lm]pyrrolo[2,3-d]carbazol-9-one, 2,3,10,11b,13,13a-hexahydro-14-(2-hydroxyethylidene)-5,6-dimethoxy-, (3aR,11bS,12S,13aS)- [ACD/Index Name]
(3aR,11bS,12S,13aS,14E)-14-(2-hydroxyethylidene)-5,6-dimethoxy-2,3,10,12,13,13a-hexahydro-9H,11bH-1,12-ethanopyrido[1,2,3-lm]pyrrolo[2,3-d]carbazol-9-one
Isobrucine
  • Miscellaneous

    • Chemical Class:

      A monoterpenoid indole alkaloid with formula C<smallsub>23</smallsub>H<smallsub>26</smallsub>N<smallsub>2</smallsub>O<smallsub>4</smallsub>, originally isolated from the seeds of <ital>Strychnos nux-v omica</ital>. ChEBI CHEBI:132660
      A monoterpenoid indole alkaloid with formula C23H26N2O4, originally isolated from the seeds of Strychnos nux-v; omica. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:132660
      A monoterpenoid indole alkaloid with formula C23H26N2O4, originally isolated from the seeds of Strychnos nux-vomica. ChEBI CHEBI:132660

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

Density: 1.4±0.1 g/cm3
Boiling Point: 644.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 100.0±3.0 kJ/mol
Flash Point: 343.7±31.5 °C
Index of Refraction: 1.692
Molar Refractivity: 107.4±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.51
ACD/LogD (pH 5.5): -1.13
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.57
ACD/BCF (pH 7.4): 1.07
ACD/KOC (pH 7.4): 22.68
Polar Surface Area: 62 Å2
Polarizability: 42.6±0.5 10-24cm3
Surface Tension: 68.1±5.0 dyne/cm
Molar Volume: 280.3±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) =  1.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  543.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.96E-014  (Modified Grain method)
    Subcooled liquid VP: 8.59E-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):  214.5
       log Kow used: 1.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  162.16 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 :   2.68E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.203E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.38  (KowWin est)
  Log Kaw used:  -15.960  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.340
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8028
   Biowin2 (Non-Linear Model)     :   0.8523
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8478  (months      )
   Biowin4 (Primary Survey Model) :   3.3248  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4710
   Biowin6 (MITI Non-Linear Model):   0.0546
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3129
 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):  1.15E-009 Pa (8.59E-012 mm Hg)
  Log Koa (Koawin est  ): 17.340
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.62E+003 
       Octanol/air (Koa) model:  5.37E+004 
   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 = 445.8104 E-12 cm3/molecule-sec
      Half-Life =     0.024 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.274 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    86.000000 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     19.189 Min
   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    :  1770
      Log Koc:  3.248 

 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 = -0.284 (BCF = 0.5204)
       log Kow used: 1.38 (estimated)

 Volatilization from Water:
    Henry LC:  2.68E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.345E+014  hours   (1.81E+013 days)
    Half-Life from Model Lake : 4.739E+015  hours   (1.975E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       4.08e-006       0.206        1000       
   Water     37.1            1.44e+003    1000       
   Soil      62.8            2.88e+003    1000       
   Sediment  0.0897          1.3e+004     0          
     Persistence Time: 1.43e+003 hr

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