ChemSpider 2D Image | Methyl (1R,2S,16E)-16-ethylidene-2-(hydroxymethyl)-4,14-diazatetracyclo[12.2.2.0~3,11~.0~5,10~]octadeca-3(11),5,7,9-tetraene-2-carboxylate | C21H26N2O3

Methyl (1R,2S,16E)-16-ethylidene-2-(hydroxymethyl)-4,14-diazatetracyclo[12.2.2.03,11.05,10]octadeca-3(11),5,7,9-tetraene-2-carboxylate

  • Molecular FormulaC21H26N2O3
  • Average mass354.443 Da
  • Monoisotopic mass354.194336 Da
  • ChemSpider ID8242264
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(1R,2S,16E)-16-Éthylidène-2-(hydroxyméthyl)-4,14-diazatétracyclo[12.2.2.03,11.05,10]octadéca-3(11),5,7,9-tétraène-2-carboxylate de méthyle [French] [ACD/IUPAC Name]
2H-3,6-Ethanoazonino[5,4-b]indole-7-carboxylic acid, 5-ethylidene-1,4,5,6,7,8-hexahydro-7-(hydroxymethyl)-, methyl ester, (5E,6R,7S)- [ACD/Index Name]
Methyl (1R,2S,16E)-16-ethylidene-2-(hydroxymethyl)-4,14-diazatetracyclo[12.2.2.03,11.05,10]octadeca-3(11),5,7,9-tetraene-2-carboxylate [ACD/IUPAC Name]
Methyl-(1R,2S,16E)-16-ethyliden-2-(hydroxymethyl)-4,14-diazatetracyclo[12.2.2.03,11.05,10]octadeca-3(11),5,7,9-tetraen-2-carboxylat [German] [ACD/IUPAC Name]
methyl (5E,6R,7S)-5-ethylidene-7-(hydroxymethyl)-1,4,5,6,7,8-hexahydro-2H-3,6-ethanoazonino[5,4-b]indole-7-carboxylate
Stemmadenine

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

Density: 1.3±0.1 g/cm3
Boiling Point: 518.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 83.3±3.0 kJ/mol
Flash Point: 267.4±30.1 °C
Index of Refraction: 1.646
Molar Refractivity: 101.3±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.17
ACD/LogD (pH 5.5): 0.95
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.97
ACD/LogD (pH 7.4): 2.64
ACD/BCF (pH 7.4): 45.12
ACD/KOC (pH 7.4): 383.63
Polar Surface Area: 66 Å2
Polarizability: 40.2±0.5 10-24cm3
Surface Tension: 60.1±5.0 dyne/cm
Molar Volume: 279.1±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) =  2.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  505.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.16E-012  (Modified Grain method)
    Subcooled liquid VP: 1.23E-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):  355.2
       log Kow used: 2.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  474.07 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 :   6.83E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.523E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.60  (KowWin est)
  Log Kaw used:  -14.554  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.154
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5772
   Biowin2 (Non-Linear Model)     :   0.4511
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1743  (months      )
   Biowin4 (Primary Survey Model) :   3.1848  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2703
   Biowin6 (MITI Non-Linear Model):   0.0462
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4192
 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):  1.64E-008 Pa (1.23E-010 mm Hg)
  Log Koa (Koawin est  ): 17.154
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  183 
       Octanol/air (Koa) model:  3.5E+004 
   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 = 332.9656 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.129 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    :  1.41E+004
      Log Koc:  4.149 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.838E-004  L/mol-sec
  Kb Half-Life at pH 8:      77.391  years  
  Kb Half-Life at pH 7:     773.912  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.654 (BCF = 4.508)
       log Kow used: 2.60 (estimated)

 Volatilization from Water:
    Henry LC:  6.83E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.614E+013  hours   (6.724E+011 days)
    Half-Life from Model Lake : 1.761E+014  hours   (7.336E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               3.41  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.31  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       3.87e-006       0.35         1000       
   Water     13.6            1.44e+003    1000       
   Soil      86.3            2.88e+003    1000       
   Sediment  0.141           1.3e+004     0          
     Persistence Time: 2.45e+003 hr




                    

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