ChemSpider 2D Image | Methyl (13E)-18-(acetoxymethyl)-13-ethylidene-10-hydroxy-8,15-diazapentacyclo[10.5.1.0~1,9~.0~2,7~.0~9,15~]octadeca-2,4,6-triene-18-carboxylate | C23H28N2O5

Methyl (13E)-18-(acetoxymethyl)-13-ethylidene-10-hydroxy-8,15-diazapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2,4,6-triene-18-carboxylate

  • Molecular FormulaC23H28N2O5
  • Average mass412.479 Da
  • Monoisotopic mass412.199829 Da
  • ChemSpider ID4474981
  • Double-bond stereo - Double-bond stereo


More details:






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

(13E)-18-(Acétoxyméthyl)-13-éthylidène-10-hydroxy-8,15-diazapentacyclo[10.5.1.01,9.02,7.09,15]octadéca-2,4,6-triène-18-carboxylate de méthyle [French] [ACD/IUPAC Name]
13H-3,8a-Methano-1H-azepino[1',2':1,2]pyrrolo[2,3-b]indole-14-carboxylic acid, 14-[(acetyloxy)methyl]-4-ethylidene-2,3,4,5,7,8-hexahydro-1-hydroxy-, methyl ester, (4E)- [ACD/Index Name]
Methyl (13E)-18-(acetoxymethyl)-13-ethylidene-10-hydroxy-8,15-diazapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2,4,6-triene-18-carboxylate [ACD/IUPAC Name]
Methyl-(13E)-18-(acetoxymethyl)-13-ethyliden-10-hydroxy-8,15-diazapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2,4,6-trien-18-carboxylat [German] [ACD/IUPAC Name]
22-O-Acetyl-Nb-demethyl-echitamine

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

Density: 1.4±0.1 g/cm3
Boiling Point: 565.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 89.4±3.0 kJ/mol
Flash Point: 296.0±30.1 °C
Index of Refraction: 1.639
Molar Refractivity: 109.7±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.59
ACD/LogD (pH 5.5): 2.69
ACD/BCF (pH 5.5): 64.35
ACD/KOC (pH 5.5): 678.48
ACD/LogD (pH 7.4): 2.70
ACD/BCF (pH 7.4): 66.78
ACD/KOC (pH 7.4): 704.12
Polar Surface Area: 88 Å2
Polarizability: 43.5±0.5 10-24cm3
Surface Tension: 62.1±5.0 dyne/cm
Molar Volume: 305.1±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) =  2.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  490.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.11E-012  (Modified Grain method)
    Subcooled liquid VP: 3.6E-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):  259.4
       log Kow used: 2.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  994.94 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 :   7.53E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.599E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.34  (KowWin est)
  Log Kaw used:  -14.512  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.852
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0675
   Biowin2 (Non-Linear Model)     :   0.0536
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7019  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9833  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4874
   Biowin6 (MITI Non-Linear Model):   0.0647
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1119
 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):  4.8E-008 Pa (3.6E-010 mm Hg)
  Log Koa (Koawin est  ): 16.852
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  62.5 
       Octanol/air (Koa) model:  1.75E+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 = 177.4981 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.723 Hrs
   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    :  726.5
      Log Koc:  2.861 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.997E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.709  days   
  Kb Half-Life at pH 7:       5.495  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.105 (BCF = 12.75)
       log Kow used: 2.34 (estimated)

 Volatilization from Water:
    Henry LC:  7.53E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.579E+013  hours   (6.58E+011 days)
    Half-Life from Model Lake : 1.723E+014  hours   (7.178E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.71  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.62  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       8.46e-007       0.443        1000       
   Water     15.2            4.32e+003    1000       
   Soil      84.7            8.64e+003    1000       
   Sediment  0.102           3.89e+004    0          
     Persistence Time: 4.1e+003 hr




                    

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