ChemSpider 2D Image | BRUCINE N-OXIDE | C23H26N2O5

BRUCINE N-OXIDE

  • Molecular FormulaC23H26N2O5
  • Average mass410.463 Da
  • Monoisotopic mass410.184174 Da
  • ChemSpider ID9297581

  • defined stereocentres - 6 of 7 defined stereocentres

More details:

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

(1S,11S,18S,20R,21R,22S) 17-Oxyde de 4,5-diméthoxy-12-oxa-8,17-diazaheptacyclo[15.5.2.01,18.02,7.08,22.011,21.015,20]tétracosa-2,4,6,14-tétraén-9-one [French] [ACD/IUPAC Name]
(1S,11S,18S,20R,21R,22S)-4,5-Dimethoxy-12-oxa-8,17-diazaheptacyclo[15.5.2.01,18.02,7.08,22.011,21.015,20]tetracosa-2,4,6,14-tetraen-9-on-17-oxid [German] [ACD/IUPAC Name]
(1S,11S,18S,20R,21R,22S)-4,5-Dimethoxy-12-oxa-8,17-diazaheptacyclo[15.5.2.01,18.02,7.08,22.011,21.015,20]tetracosa-2,4,6,14-tetraen-9-one 17-oxide [ACD/IUPAC Name]
(4bS,7aS,8aR,12aS,12bR,12cS)-2,3-dimethoxy-6,7,7a,8,8a,11,12a,12b,12c,13-decahydro-5H,14H-7,9-methano-12-oxa-7,14a-diazacyclohepta[1,2,3-cd]cyclopenta[g]fluoranthen-14-one 7-oxide
1,14-Methano-3H,6H-indolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-6-one, 4a,5,12,13,14,14a,15,15a,15b,15c-decahydro-9,10-dimethoxy-, 14-oxide, (4aS,11bS,14aS,15aR,15bR,15cS)- [ACD/Index Name]
BRUCINE N-OXIDE
Strychnidin-10-one, 2,3-dimethoxy-, 19-oxide
(1R,11S,18S,20R,21R,22S)-12-oxa-17-azonia-8-azaheptacyclo[15.5.2.01,18.02,7.08,22.011,21.015,20]tetracosa-2(7),3,5,14-tetraen-9-one
(1S,11S,18S,20R,21R,22S)-4,5-dimethoxy-17-oxido-9-oxo-12-oxa-8,17-diazaheptacyclo[15.5.2.01,18.02,7.08,22.011,21.015,20]tetracosa-2(7),3,5,14-tetraen-17-ium
2,3-DIMETHOXY-STRYCHNIDIN-10-ONE, 19-OXIDE

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.17
ACD/LogD (pH 5.5): 0.49
ACD/BCF (pH 5.5): 1.30
ACD/KOC (pH 5.5): 38.75
ACD/LogD (pH 7.4): 0.62
ACD/BCF (pH 7.4): 1.73
ACD/KOC (pH 7.4): 51.55
Polar Surface Area: 65 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -0.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  712.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  311.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.32E-020  (Modified Grain method)
    Subcooled liquid VP: 3.82E-017 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):  723.7
       log Kow used: -0.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5515 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.18E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.736E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.88  (KowWin est)
  Log Kaw used:  -24.050  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.170
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4943
   Biowin2 (Non-Linear Model)     :   0.3102
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8986  (months      )
   Biowin4 (Primary Survey Model) :   3.4506  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2689
   Biowin6 (MITI Non-Linear Model):   0.0148
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3513
 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):  5.09E-015 Pa (3.82E-017 mm Hg)
  Log Koa (Koawin est  ): 23.170
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.89E+008 
       Octanol/air (Koa) model:  3.63E+010 
   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 = 343.5452 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.417 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 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    :  1017
      Log Koc:  3.007 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.88 (estimated)

 Volatilization from Water:
    Henry LC:  2.18E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.448E+022  hours   (2.27E+021 days)
    Half-Life from Model Lake : 5.943E+023  hours   (2.476E+022 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       1.44e-008       0.345        1000       
   Water     49.4            1.44e+003    1000       
   Soil      50.5            2.88e+003    1000       
   Sediment  0.0961          1.3e+004     0          
     Persistence Time: 1.17e+003 hr

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