ChemSpider 2D Image | Methyl (19Z)-1-methyl-1,2-dihydro-2,17-epoxyakuammilan-16-carboxylate | C22H26N2O3

Methyl (19Z)-1-methyl-1,2-dihydro-2,17-epoxyakuammilan-16-carboxylate

  • Molecular FormulaC22H26N2O3
  • Average mass366.453 Da
  • Monoisotopic mass366.194336 Da
  • ChemSpider ID4585686

  • Double-bond stereo - Double-bond stereo

More details:

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

(19Z)-1-Méthyl-1,2-dihydro-2,17-époxyakuammilan-16-carboxylate de méthyle [French] [ACD/IUPAC Name]
4H,9H-6,3,8a-Ethanylylideneazocino[4',5':3,4]furo[2,3-b]indole-6a(7H)-carboxylic acid, 5-ethylidene-1,2,5,6-tetrahydro-9-methyl-, methyl ester, (5Z)- [ACD/Index Name]
Methyl (19Z)-1-methyl-1,2-dihydro-2,17-epoxyakuammilan-16-carboxylate [ACD/IUPAC Name]
Methyl-(19Z)-1-methyl-1,2-dihydro-2,17-epoxyakuammilan-16-carboxylat [German] [ACD/IUPAC Name]
2447-70-3 [RN]
PSEUDOAKUAMMIGINE

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

AIDS130161 [DBID]
AIDS-130161 [DBID]
NSC381082 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 498.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.6±3.0 kJ/mol
Flash Point: 255.0±28.7 °C
Index of Refraction: 1.662
Molar Refractivity: 101.6±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.16
ACD/LogD (pH 5.5): 2.01
ACD/BCF (pH 5.5): 10.43
ACD/KOC (pH 5.5): 86.42
ACD/LogD (pH 7.4): 3.12
ACD/BCF (pH 7.4): 132.54
ACD/KOC (pH 7.4): 1097.99
Polar Surface Area: 42 Å2
Polarizability: 40.3±0.5 10-24cm3
Surface Tension: 59.3±5.0 dyne/cm
Molar Volume: 274.8±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) =  3.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  432.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.23E-008  (Modified Grain method)
    Subcooled liquid VP: 1.36E-006 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):  74.35
       log Kow used: 3.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  73.937 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 :   5.48E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.095E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.31  (KowWin est)
  Log Kaw used:  -10.650  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.960
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5624
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3749  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5019  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1641
   Biowin6 (MITI Non-Linear Model):   0.0090
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.6168
 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):  0.000181 Pa (1.36E-006 mm Hg)
  Log Koa (Koawin est  ): 13.960
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0165 
       Octanol/air (Koa) model:  22.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.374 
       Mackay model           :  0.57 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 377.6222 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.394 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): 0.472 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4049
      Log Koc:  3.607 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.377E-006  L/mol-sec
  Kb Half-Life at pH 8: 1.595E+004  years  
  Kb Half-Life at pH 7: 1.595E+005  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.851 (BCF = 70.9)
       log Kow used: 3.31 (estimated)

 Volatilization from Water:
    Henry LC:  5.48E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.045E+009  hours   (8.522E+007 days)
    Half-Life from Model Lake : 2.231E+010  hours   (9.297E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               9.38  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.23  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       1.85e-006       0.33         1000       
   Water     5.35            4.32e+003    1000       
   Soil      94.3            8.64e+003    1000       
   Sediment  0.344           3.89e+004    0          
     Persistence Time: 7.25e+003 hr

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