ChemSpider 2D Image | Akagerine | C20H24N2O2

Akagerine

  • Molecular FormulaC20H24N2O2
  • Average mass324.417 Da
  • Monoisotopic mass324.183777 Da
  • ChemSpider ID558781

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(2E)-2-[(3aS,5R,7S)-7-Hydroxy-3-methyl-1,2,3,3a,4,5,6,7-octahydro-3,7a-diazacyclohepta[1,2,3-jk]fluoren-5-yl]-2-butenal [German] [ACD/IUPAC Name]
(2E)-2-[(3aS,5R,7S)-7-Hydroxy-3-methyl-1,2,3,3a,4,5,6,7-octahydro-3,7a-diazacyclohepta[1,2,3-jk]fluoren-5-yl]-2-butenal [ACD/IUPAC Name]
(2E)-2-[(3aS,5R,7S)-7-Hydroxy-3-méthyl-1,2,3,3a,4,5,6,7-octahydro-3,7a-diazacyclohepta[1,2,3-jk]fluorén-5-yl]-2-buténal [French] [ACD/IUPAC Name]
(2E)-2-[(3aS,5R,7S)-7-Hydroxy-3-methyl-1,2,3,3a,4,5,6,7-octahydro-3,7a-diazacyclohepta[1,2,3-jk]fluoren-5-yl]but-2-enal
3,7a-Diazacyclohepta[jk]fluorene-5-acetaldehyde, α-ethylidene-1,2,3,3a,4,5,6,7-octahydro-7-hydroxy-3-methyl-, (αE,3aS,5R,7S)- [ACD/Index Name]
Akagerine
(E)-2-[(5S,7R,9S)-9-hydroxy-4-methyl-4,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11,13,15-tetraen-7-yl]but-2-enal
2-(7-Hydroxy-3-methyl-1,2,3,3a,4,5,6,7-octahydro-3,7a-diaza-cyclohepta[jk]fluoren-5-yl)-but-2-enal
3,7a-Diazacyclohepta(jk)fluorene-5-acetaldehyde, α-ethylidene-1,2,3,3a,4,5,6,7-octahydro-7-hydroxy-3-methyl-, (3aS-(3aα,5β(E),7α))-
56519-07-4 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 541.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 86.2±3.0 kJ/mol
Flash Point: 281.2±30.1 °C
Index of Refraction: 1.657
Molar Refractivity: 93.8±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.40
ACD/LogD (pH 5.5): -0.20
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.03
ACD/LogD (pH 7.4): 1.41
ACD/BCF (pH 7.4): 3.77
ACD/KOC (pH 7.4): 43.18
Polar Surface Area: 45 Å2
Polarizability: 37.2±0.5 10-24cm3
Surface Tension: 48.3±7.0 dyne/cm
Molar Volume: 254.9±7.0 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) =  2.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.95E-011  (Modified Grain method)
    Subcooled liquid VP: 4.89E-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):  1123
       log Kow used: 2.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  45206 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.47E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.402E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.23  (KowWin est)
  Log Kaw used:  -12.221  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.451
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6259
   Biowin2 (Non-Linear Model)     :   0.9050
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1549  (months      )
   Biowin4 (Primary Survey Model) :   3.1298  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3060
   Biowin6 (MITI Non-Linear Model):   0.0249
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0344
 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):  6.52E-007 Pa (4.89E-009 mm Hg)
  Log Koa (Koawin est  ): 14.451
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.6 
       Octanol/air (Koa) model:  69.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 309.0947 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.915 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    89.907997 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.355 Min
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  334.3
      Log Koc:  2.524 

 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 = 1.016 (BCF = 10.37)
       log Kow used: 2.23 (estimated)

 Volatilization from Water:
    Henry LC:  1.47E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.174E+010  hours   (2.989E+009 days)
    Half-Life from Model Lake : 7.826E+011  hours   (3.261E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.52  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.42  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       2.19e-005       0.224        1000       
   Water     18.6            1.44e+003    1000       
   Soil      81.3            2.88e+003    1000       
   Sediment  0.101           1.3e+004     0          
     Persistence Time: 2.12e+003 hr

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