ChemSpider 2D Image | Corynantheine | C22H26N2O3

Corynantheine

  • Molecular FormulaC22H26N2O3
  • Average mass366.453 Da
  • Monoisotopic mass366.194336 Da
  • ChemSpider ID2301611

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres

More details:

Featured data source
The Merck Index Online

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

(16E)-16-(Méthoxyméthylène)coryn-18-én-17-oate de méthyle [French] [ACD/IUPAC Name]
(16E)-16,17,18,19-Tetradehydro-17-methoxycorynan-16-carboxylic acid methyl ester
17,18-Secoyohimban-16-carboxylic acid, 16,17,18,19-tetradehydro-17-methoxy-, methyl ester, (E)-
Corynantheine
Indolo[2,3-a]quinolizine-2-acetic acid, 3-ethenyl-1,2,3,4,6,7,12,12b-octahydro-α-(methoxymethylene)-, methyl ester, (αE,2S,3R,12bS)- [ACD/Index Name]
Methyl (16E)-16-(methoxymethylene)coryn-18-en-17-oate [ACD/IUPAC Name]
Methyl-(16E)-16-(methoxymethylen)coryn-18-en-17-oat [German] [ACD/IUPAC Name]
(E)-2-[(2S,3R,12bS)-3-vinyl-1,2,3,4,6,7,12,12b-octahydroindolo[3,2-h]quinolizin-2-yl]-3-methoxyprop-2-enoic acid methyl ester
(E)-2-[(2S,3R,12bS)-3-vinyl-1,2,3,4,6,7,12,12b-octahydropyrido[2,1-a]β-carbolin-2-yl]-3-methoxy-acrylic acid methyl ester
25920-83-6 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ALO105K75L [DBID]
UNII:ALO105K75L [DBID]
UNII-ALO105K75L [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 533.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.9±3.0 kJ/mol
    Flash Point: 276.3±30.1 °C
    Index of Refraction: 1.623
    Molar Refractivity: 105.8±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.75
    ACD/LogD (pH 5.5): 1.17
    ACD/BCF (pH 5.5): 1.04
    ACD/KOC (pH 5.5): 6.25
    ACD/LogD (pH 7.4): 2.83
    ACD/BCF (pH 7.4): 47.50
    ACD/KOC (pH 7.4): 285.10
    Polar Surface Area: 55 Å2
    Polarizability: 42.0±0.5 10-24cm3
    Surface Tension: 52.9±5.0 dyne/cm
    Molar Volume: 300.0±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) =  3.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  485.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.61E-010  (Modified Grain method)
    Subcooled liquid VP: 6.27E-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):  109.5
       log Kow used: 3.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  33.652 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.84E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.351E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.12  (KowWin est)
  Log Kaw used:  -11.622  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.742
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2493
   Biowin2 (Non-Linear Model)     :   0.0395
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1912  (months      )
   Biowin4 (Primary Survey Model) :   3.1817  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0406
   Biowin6 (MITI Non-Linear Model):   0.0048
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5290
 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):  8.36E-006 Pa (6.27E-008 mm Hg)
  Log Koa (Koawin est  ): 14.742
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.359 
       Octanol/air (Koa) model:  136 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.928 
       Mackay model           :  0.966 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 324.8783 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.705 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.887500 E-17 cm3/molecule-sec
      Half-Life =     0.166 Days (at 7E11 mol/cm3)
      Half-Life =      3.993 Hrs
   Fraction sorbed to airborne particulates (phi): 0.947 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.805E+004
      Log Koc:  4.682 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.069E-003  L/mol-sec
  Kb Half-Life at pH 8:      10.614  years  
  Kb Half-Life at pH 7:     106.143  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.699 (BCF = 50)
       log Kow used: 3.12 (estimated)

 Volatilization from Water:
    Henry LC:  5.84E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.919E+010  hours   (7.997E+008 days)
    Half-Life from Model Lake : 2.094E+011  hours   (8.724E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               6.85  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.72  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       5.9e-006        0.66         1000       
   Water     10.2            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  0.341           1.3e+004     0          
     Persistence Time: 2.73e+003 hr

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