ChemSpider 2D Image | 11,16-Dioxo-13,19-didehydrosenecionan-12-yl acetate | C20H25NO6

11,16-Dioxo-13,19-didehydrosenecionan-12-yl acetate

  • Molecular FormulaC20H25NO6
  • Average mass375.416 Da
  • Monoisotopic mass375.168182 Da
  • ChemSpider ID13077894

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

[1,6]Dioxacyclododecino[2,3,4-gh]pyrrolizine-2,7-dione, 6-(acetyloxy)-3-ethylidene-3,4,5,6,9,11,13,14,14a,14b-decahydro-6-methyl-5-methylene-, (6R,14aR,14bR)- [ACD/Index Name]
11,16-Dioxo-13,19-didehydrosenecionan-12-yl acetate [ACD/IUPAC Name]
11,16-Dioxo-13,19-didehydrosenecionan-12-yl-acetat [German] [ACD/IUPAC Name]
90341-45-0 [RN]
Acétate de 11,16-dioxo-13,19-didéhydrosénécionan-12-yle [French] [ACD/IUPAC Name]
Seneciphyllinine

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

Density: 1.3±0.1 g/cm3
Boiling Point: 585.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.4±3.0 kJ/mol
Flash Point: 307.8±30.1 °C
Index of Refraction: 1.560
Molar Refractivity: 96.8±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.72
ACD/LogD (pH 5.5): 1.58
ACD/BCF (pH 5.5): 7.22
ACD/KOC (pH 5.5): 105.51
ACD/LogD (pH 7.4): 2.04
ACD/BCF (pH 7.4): 20.72
ACD/KOC (pH 7.4): 302.63
Polar Surface Area: 82 Å2
Polarizability: 38.4±0.5 10-24cm3
Surface Tension: 48.5±5.0 dyne/cm
Molar Volume: 299.6±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) =  -0.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.24E-011  (Modified Grain method)
    Subcooled liquid VP: 8.8E-009 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):  2.459e+005
       log Kow used: -0.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  914.19 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Aliphatic Amines
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.41E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.454E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.87  (KowWin est)
  Log Kaw used:  -9.856  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.986
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7022
   Biowin2 (Non-Linear Model)     :   0.9975
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3232  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5515  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7588
   Biowin6 (MITI Non-Linear Model):   0.4210
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1114
 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):  1.17E-006 Pa (8.8E-009 mm Hg)
  Log Koa (Koawin est  ): 8.986
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.56 
       Octanol/air (Koa) model:  0.000238 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.0187 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.8853 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.633 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    51.531250 E-17 cm3/molecule-sec
      Half-Life =     0.022 Days (at 7E11 mol/cm3)
      Half-Life =     32.024 Min
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.607E+004
      Log Koc:  4.416 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.87 (estimated)

 Volatilization from Water:
    Henry LC:  3.41E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.327E+008  hours   (1.386E+007 days)
    Half-Life from Model Lake : 3.629E+009  hours   (1.512E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.00568         0.375        1000       
   Water     47.7            900          1000       
   Soil      52.2            1.8e+003     1000       
   Sediment  0.0917          8.1e+003     0          
     Persistence Time: 869 hr

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