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ChemSpider 2D Image | homochelidonine | C21H23NO5

homochelidonine

  • Molecular FormulaC21H23NO5
  • Average mass369.411 Da
  • Monoisotopic mass369.157623 Da
  • ChemSpider ID144306
  • defined stereocentres - 3 of 3 defined stereocentres


More details:



Featured data source



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

(4bR,5S,11bS)-1,2-Dimethoxy-12-methyl-4b,5,6,11b,12,13-hexahydro[1,3]benzodioxolo[5,6-c]phenanthridin-5-ol [ACD/IUPAC Name]
(4bR,5S,11bS)-1,2-Dimethoxy-12-methyl-4b,5,6,11b,12,13-hexahydro[1,3]benzodioxolo[5,6-c]phenanthridin-5-ol [German] [ACD/IUPAC Name]
(4bR,5S,11bS)-1,2-Diméthoxy-12-méthyl-4b,5,6,11b,12,13-hexahydro[1,3]benzodioxolo[5,6-c]phénanthridin-5-ol [French] [ACD/IUPAC Name]
[1,3]Benzodioxolo[5,6-c]phenanthridin-5-ol, 4b,5,6,11b,12,13-hexahydro-1,2-dimethoxy-12-methyl-, (4bR,5S,11bS)- [ACD/Index Name]
homochelidonine
(+)-homochelidonine
(±)-Homochelidonine
(4BR-(4bα,5β,11bα))-4b,5,6,11b,12,13-hexahydro-1,2-dimethoxy-12-methyl(1,3)benzodioxolo(5,6-c)phenanthridin-5-ol
[1,3]Benzodioxolo[5,6-c]phenanthridin-5-ol,4b,5,6,11b,12,13-hexahydro-1,2-dimethoxy-12-methyl-, (4bR,5S,11bS)-
3,6-Diacetylmorphine
More...

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

ZP901RX893 [DBID]
C12257 [DBID]
UNII:ZP901RX893 [DBID]
UNII-ZP901RX893 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 521.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 83.6±3.0 kJ/mol
Flash Point: 269.1±30.1 °C
Index of Refraction: 1.616
Molar Refractivity: 99.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.63
ACD/LogD (pH 5.5): 1.66
ACD/BCF (pH 5.5): 6.25
ACD/KOC (pH 5.5): 67.45
ACD/LogD (pH 7.4): 2.61
ACD/BCF (pH 7.4): 55.46
ACD/KOC (pH 7.4): 598.12
Polar Surface Area: 60 Å2
Polarizability: 39.5±0.5 10-24cm3
Surface Tension: 49.7±3.0 dyne/cm
Molar Volume: 285.3±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) =  -0.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  473.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.75E-011  (Modified Grain method)
    Subcooled liquid VP: 1.23E-009 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):  8.556e+004
       log Kow used: -0.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6163 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.76E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.969E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.30  (KowWin est)
  Log Kaw used:  -15.446  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.146
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6824
   Biowin2 (Non-Linear Model)     :   0.7527
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9530  (months      )
   Biowin4 (Primary Survey Model) :   3.2393  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2090
   Biowin6 (MITI Non-Linear Model):   0.0384
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7076
 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):  1.64E-007 Pa (1.23E-009 mm Hg)
  Log Koa (Koawin est  ): 15.146
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  18.3 
       Octanol/air (Koa) model:  344 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 172.1073 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.746 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1186
      Log Koc:  3.074 

 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: -0.30 (estimated)

 Volatilization from Water:
    Henry LC:  8.76E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.286E+014  hours   (5.36E+012 days)
    Half-Life from Model Lake : 1.403E+015  hours   (5.847E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       9.72e-008       1.49         1000       
   Water     49.1            1.44e+003    1000       
   Soil      50.8            2.88e+003    1000       
   Sediment  0.096           1.3e+004     0          
     Persistence Time: 1.18e+003 hr




                    

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