ChemSpider 2D Image | Acetylcorynoline | C23H23NO6

Acetylcorynoline

  • Molecular FormulaC23H23NO6
  • Average mass409.432 Da
  • Monoisotopic mass409.152527 Da
  • ChemSpider ID154160
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

[1,3]Benzodioxolo[5,6-c]-1,3-dioxolo[4,5-i]phenanthridin-6-ol, 5b,6,7,12b,13,14-hexahydro-5b,13-dimethyl-, acetate (ester), (5bR,6S,12bR)- [ACD/Index Name]
18797-80-3 [RN]
Acetylcorynoline [Wiki]
O11-Acetyl-13-methylchelidonin [German] [ACD/IUPAC Name]
O11-Acetyl-13-methylchelidonine [ACD/IUPAC Name]
O11-Acétyl-13-méthylchélidonine [French] [ACD/IUPAC Name]
[18797-80-3]
O11-Acetyl-13-methylchelidonine

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

Density: 1.4±0.1 g/cm3
Boiling Point: 499.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.7±3.0 kJ/mol
Flash Point: 255.7±28.7 °C
Index of Refraction: 1.667
Molar Refractivity: 106.9±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.05
ACD/LogD (pH 5.5): 2.91
ACD/BCF (pH 5.5): 67.34
ACD/KOC (pH 5.5): 466.71
ACD/LogD (pH 7.4): 3.53
ACD/BCF (pH 7.4): 280.54
ACD/KOC (pH 7.4): 1944.39
Polar Surface Area: 66 Å2
Polarizability: 42.4±0.5 10-24cm3
Surface Tension: 65.0±5.0 dyne/cm
Molar Volume: 287.1±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) =  1.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  487.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.81E-010  (Modified Grain method)
    Subcooled liquid VP: 5.73E-008 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):  1212
       log Kow used: 1.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.057 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.51E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.035E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.58  (KowWin est)
  Log Kaw used:  -13.989  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.569
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4402
   Biowin2 (Non-Linear Model)     :   0.7696
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7075  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1962  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3696
   Biowin6 (MITI Non-Linear Model):   0.0717
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0414
 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):  7.64E-006 Pa (5.73E-008 mm Hg)
  Log Koa (Koawin est  ): 15.569
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.393 
       Octanol/air (Koa) model:  910 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.934 
       Mackay model           :  0.969 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 164.0224 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.783 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.952 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9997
      Log Koc:  4.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.805E-003  L/mol-sec
  Kb Half-Life at pH 8:       7.829  years  
  Kb Half-Life at pH 7:      78.287  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.513 (BCF = 3.261)
       log Kow used: 1.58 (estimated)

 Volatilization from Water:
    Henry LC:  2.51E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.726E+012  hours   (1.969E+011 days)
    Half-Life from Model Lake : 5.155E+013  hours   (2.148E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  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       3.49e-008       1.57         1000       
   Water     35.2            4.32e+003    1000       
   Soil      64.7            8.64e+003    1000       
   Sediment  0.0968          3.89e+004    0          
     Persistence Time: 2.17e+003 hr




                    

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