ChemSpider 2D Image | (3Z)-3-Ethylidene-2-(3-hydroxy-1-methoxy-1-oxo-2-propanyl)-5-methyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-5-ium | C22H29N2O3

(3Z)-3-Ethylidene-2-(3-hydroxy-1-methoxy-1-oxo-2-propanyl)-5-methyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-5-ium

  • Molecular FormulaC22H29N2O3
  • Average mass369.477 Da
  • Monoisotopic mass369.217255 Da
  • ChemSpider ID4526353
  • Charge - Charge

    Double-bond stereo - Double-bond stereo


More details:






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

(3Z)-3-Ethyliden-2-(3-hydroxy-1-methoxy-1-oxo-2-propanyl)-5-methyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]chinolizin-5-ium [German] [ACD/IUPAC Name]
(3Z)-3-Ethylidene-2-(3-hydroxy-1-methoxy-1-oxo-2-propanyl)-5-methyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-5-ium [ACD/IUPAC Name]
(3Z)-3-Éthylidène-2-(3-hydroxy-1-méthoxy-1-oxo-2-propanyl)-5-méthyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-5-ium [French] [ACD/IUPAC Name]
Indolo[2,3-a]quinolizinium, 3-ethylidene-1,2,3,4,6,7,12,12b-octahydro-2-[1-(hydroxymethyl)-2-methoxy-2-oxoethyl]-5-methyl-, (3Z)- [ACD/Index Name]
69306-89-4 [RN]
Corynanium, 19, 20-didehydro-16- (hydroxymethyl)-17-methoxy-4-methyl-17-oxo-, (4α,19E)-
Corynanium, 19,20-didehydro-16-(hydroxymethyl)-17-methoxy-4-methyl-17-oxo-, (4α,19E)-
Corynanium, 19,20-didehydro-16-(hydroxymethyl)-17-methoxy-4-methyl-17-oxo-, (4α,19E)-
diploceline

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

NSC325312 [DBID]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -2.31
ACD/LogD (pH 5.5): -1.70
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.83
ACD/LogD (pH 7.4): -1.70
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.83
Polar Surface Area: 62 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) =  -0.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  661.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  288.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.94E-018  (Modified Grain method)
    Subcooled liquid VP: 1.61E-015 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):  7797
       log Kow used: -0.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8173 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.81E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.210E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.26  (KowWin est)
  Log Kaw used:  -21.496  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.236
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9592
   Biowin2 (Non-Linear Model)     :   0.9717
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6080  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6045  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1537
   Biowin6 (MITI Non-Linear Model):   0.0562
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5401
 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):  2.15E-013 Pa (1.61E-015 mm Hg)
  Log Koa (Koawin est  ): 21.236
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.4E+007 
       Octanol/air (Koa) model:  4.23E+008 
   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 = 340.6479 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.607 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    :  1.662E+004
      Log Koc:  4.221 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.440E-005  L/mol-sec
  Kb Half-Life at pH 8:     638.399  years  
  Kb Half-Life at pH 7:    6383.988  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.26 (estimated)

 Volatilization from Water:
    Henry LC:  7.81E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.441E+020  hours   (6.004E+018 days)
    Half-Life from Model Lake : 1.572E+021  hours   (6.55E+019 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       1.26e-007       0.346        1000       
   Water     46.1            900          1000       
   Soil      53.8            1.8e+003     1000       
   Sediment  0.0889          8.1e+003     0          
     Persistence Time: 978 hr




                    

Click to predict properties on the Chemicalize site






Advertisement