ChemSpider 2D Image | (15Z)-12-Hydroxy-1,2-dihydrosenecionan-11,16-dione | C18H27NO5

(15Z)-12-Hydroxy-1,2-dihydrosenecionan-11,16-dione

  • Molecular FormulaC18H27NO5
  • Average mass337.411 Da
  • Monoisotopic mass337.188934 Da
  • ChemSpider ID14316899
  • Double-bond stereo - Double-bond stereo


More details:






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

(15Z)-12-Hydroxy-1,2-dihydrosenecionan-11,16-dion [German] [ACD/IUPAC Name]
(15Z)-12-Hydroxy-1,2-dihydrosenecionan-11,16-dione [ACD/IUPAC Name]
(15Z)-12-Hydroxy-1,2-dihydrosénécionan-11,16-dione [French] [ACD/IUPAC Name]
[1,6]Dioxacyclododecino[2,3,4-gh]pyrrolizine-2,7-dione, 3-ethylidenedodecahydro-6-hydroxy-5,6-dimethyl-, (3Z)- [ACD/Index Name]
(1-α)-1,2-Dihydro-12-hydroxysenecionan-11,16-dione
1192741-16-4 [RN]
4-ETHYLIDENE-7-HYDROXY-6,7-DIMETHYL-2,9-DIOXA-14-AZATRICYCLO[9.5.1.0–?,–?]HEPTADECANE-3,8-DIONE
MFCD00778450 [MDL number]
Platiphillin
Platiphyllin
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  • Gas Chromatography
    • Retention Index (Kovats):

      2802 (estimated with error: 89) NIST Spectra mainlib_103695
    • Retention Index (Linear):

      2430 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 70 C; End T: 300 C; CAS no: 480784; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Trigo, J.R.; Leal, I.R.; Matzenbacher, N.I.; Lewinsohn, T.M., Chemotaxonomic value of pyrrolizidine alkaloids in southern Brazil Senecio (Senecioneae: Asteraceae), Biochem. Syst. Ecol., 31, 2003, 1011-1022.) NIST Spectra nist ri
      2439 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 70 C; End T: 300 C; CAS no: 480784; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Trigo, J.R.; Leal, I.R.; Matzenbacher, N.I.; Lewinsohn, T.M., Chemotaxonomic value of pyrrolizidine alkaloids in southern Brazil Senecio (Senecioneae: Asteraceae), Biochem. Syst. Ecol., 31, 2003, 1011-1022.) NIST Spectra nist ri
      2457 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 70 C; End T: 300 C; CAS no: 480784; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Trigo, J.R.; Leal, I.R.; Matzenbacher, N.I.; Lewinsohn, T.M., Chemotaxonomic value of pyrrolizidine alkaloids in southern Brazil Senecio (Senecioneae: Asteraceae), Biochem. Syst. Ecol., 31, 2003, 1011-1022.) NIST Spectra nist ri
      2468 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 70 C; End T: 300 C; CAS no: 480784; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Trigo, J.R.; Leal, I.R.; Matzenbacher, N.I.; Lewinsohn, T.M., Chemotaxonomic value of pyrrolizidine alkaloids in southern Brazil Senecio (Senecioneae: Asteraceae), Biochem. Syst. Ecol., 31, 2003, 1011-1022.) NIST Spectra nist ri
      2497 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 70 C; End T: 300 C; CAS no: 480784; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Trigo, J.R.; Leal, I.R.; Matzenbacher, N.I.; Lewinsohn, T.M., Chemotaxonomic value of pyrrolizidine alkaloids in southern Brazil Senecio (Senecioneae: Asteraceae), Biochem. Syst. Ecol., 31, 2003, 1011-1022.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 539.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 94.0±6.0 kJ/mol
Flash Point: 280.1±30.1 °C
Index of Refraction: 1.554
Molar Refractivity: 88.0±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.81
ACD/LogD (pH 5.5): -1.03
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.22
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.12
Polar Surface Area: 76 Å2
Polarizability: 34.9±0.5 10-24cm3
Surface Tension: 49.7±5.0 dyne/cm
Molar Volume: 274.6±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) =  -0.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  500.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.44E-012  (Modified Grain method)
    Subcooled liquid VP: 1.87E-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):  1.359e+005
       log Kow used: -0.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13335 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 :   3.46E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.971E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.30  (KowWin est)
  Log Kaw used:  -8.849  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.549
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5461
   Biowin2 (Non-Linear Model)     :   0.9191
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2670  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3774  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5541
   Biowin6 (MITI Non-Linear Model):   0.1449
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1038
 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):  2.49E-008 Pa (1.87E-010 mm Hg)
  Log Koa (Koawin est  ): 8.549
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  120 
       Octanol/air (Koa) model:  8.69E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.0069 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  81.4101 E-12 cm3/molecule-sec
      Half-Life =     0.131 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.577 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   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    :  139.2
      Log Koc:  2.144 

 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: -0.30 (estimated)

 Volatilization from Water:
    Henry LC:  3.46E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.108E+007  hours   (1.295E+006 days)
    Half-Life from Model Lake : 3.391E+008  hours   (1.413E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.116           1.71         1000       
   Water     52.2            900          1000       
   Soil      47.5            1.8e+003     1000       
   Sediment  0.101           8.1e+003     0          
     Persistence Time: 629 hr




                    

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