ChemSpider 2D Image | Methyl (16E)-9-hydroxy-16-(methoxymethylene)corynan-17-oate | C22H28N2O4

Methyl (16E)-9-hydroxy-16-(methoxymethylene)corynan-17-oate

  • Molecular FormulaC22H28N2O4
  • Average mass384.469 Da
  • Monoisotopic mass384.204895 Da
  • ChemSpider ID2300830
  • 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

(16E)-9-Hydroxy-16-(méthoxyméthylène)corynan-17-oate de méthyle [French] [ACD/IUPAC Name]
Corynan-16-carboxylic acid, 16,17-didehydro-9-hydroxy-17-methoxy-, methyl ester, (16E)-
Indolo[2,3-a]quinolizine-2-acetic acid, 3-ethyl-1,2,3,4,6,7,12,12b-octahydro-8-hydroxy-α-(methoxymethylene)-, methyl ester, (αE,2S,3R,12bS)- [ACD/Index Name]
Methyl (16E)-9-hydroxy-16-(methoxymethylene)corynan-17-oate [ACD/IUPAC Name]
Methyl-(16E)-9-hydroxy-16-(methoxymethylen)corynan-17-oat [German] [ACD/IUPAC Name]
29472-77-3 [RN]
Gambirine
METHYL (2E)-2-[(2S,3R,12BS)-3-ETHYL-8-HYDROXY-1H,2H,3H,4H,6H,7H,12H,12BH-INDOLO[2,3-A]QUINOLIZIN-2-YL]-3-METHOXYPROP-2-ENOATE

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

Density: 1.3±0.1 g/cm3
Boiling Point: 576.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.5±3.0 kJ/mol
Flash Point: 302.2±30.1 °C
Index of Refraction: 1.632
Molar Refractivity: 107.6±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.23
ACD/LogD (pH 5.5): 1.01
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.51
ACD/LogD (pH 7.4): 2.69
ACD/BCF (pH 7.4): 39.22
ACD/KOC (pH 7.4): 263.30
Polar Surface Area: 75 Å2
Polarizability: 42.7±0.5 10-24cm3
Surface Tension: 58.8±5.0 dyne/cm
Molar Volume: 301.6±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) =  2.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  521.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.01E-012  (Modified Grain method)
    Subcooled liquid VP: 9.13E-010 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):  635
       log Kow used: 2.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  969.95 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.15E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.585E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.77  (KowWin est)
  Log Kaw used:  -15.477  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.247
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3565
   Biowin2 (Non-Linear Model)     :   0.0732
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2078  (months      )
   Biowin4 (Primary Survey Model) :   3.1954  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0070
   Biowin6 (MITI Non-Linear Model):   0.0059
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1858
 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):  1.22E-007 Pa (9.13E-010 mm Hg)
  Log Koa (Koawin est  ): 18.247
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  24.6 
       Octanol/air (Koa) model:  4.34E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 300.7095 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.610 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.687500 E-17 cm3/molecule-sec
      Half-Life =     0.201 Days (at 7E11 mol/cm3)
      Half-Life =      4.836 Hrs
   Reaction With Nitrate Radicals May Be Important!
   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    :  7.944E+004
      Log Koc:  4.900 

 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 = 1.434 (BCF = 27.18)
       log Kow used: 2.77 (estimated)

 Volatilization from Water:
    Henry LC:  8.15E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.409E+014  hours   (5.869E+012 days)
    Half-Life from Model Lake : 1.537E+015  hours   (6.403E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               4.15  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.04  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       6.19e-008       0.726        1000       
   Water     12.1            1.44e+003    1000       
   Soil      87.7            2.88e+003    1000       
   Sediment  0.179           1.3e+004     0          
     Persistence Time: 2.56e+003 hr




                    

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