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Search term: 106487 (Found by CSID)

ChemSpider 2D Image | 20-Chloro-12,15-dihydroxy-15,20-dihydrosenecionan-11,16-dione | C18H26ClNO6

20-Chloro-12,15-dihydroxy-15,20-dihydrosenecionan-11,16-dione

  • Molecular FormulaC18H26ClNO6
  • Average mass387.855 Da
  • Monoisotopic mass387.144867 Da
  • ChemSpider ID106487

More details:






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

[1,6]Dioxacyclododecino[2,3,4-gh]pyrrolizine-2,7-dione, 3-(1-chloroethyl)-3,4,5,6,9,11,13,14,14a,14b-decahydro-3,6-dihydroxy-5,6-dimethyl- [ACD/Index Name]
20-Chlor-12,15-dihydroxy-15,20-dihydrosenecionan-11,16-dion [German] [ACD/IUPAC Name]
20-Chloro-12,15-dihydroxy-15,20-dihydrosenecionan-11,16-dione [ACD/IUPAC Name]
20-Chloro-12,15-dihydroxy-15,20-dihydrosénécionan-11,16-dione [French] [ACD/IUPAC Name]
(1,6)Dioxacyclododecino(2,3,4-gh)pyrrolizine-2,7-dione, 3-((1R)-1-chloroethyl)-3,4,5,6,9,11,13,14,14a,14b-decahydro-3,6-dihydroxy-5,6-dimethyl-, (3R,5R,6S,14aR,14bR)-
(15-α,20R)-20-Chloro-15,20-dihydro-12,15-dihydroxysenecionan-11,16-dione
4-27-00-06661 [Beilstein]
480-75-1 [RN]
7251-11-8 [RN]
Jaconine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 0056049 [DBID]
NSC30624 [DBID]
  • Gas Chromatography
    • Retention Index (Kovats):

      2548 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 120 C; End T: 300 C; End time: 10 min; Start time: 3 min; CAS no: 480751; Active phase: OV-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: El-Shazly, A., Pyrrolizidine alkaloid profiles of some Senecio species from Egypt, Z. Naturforsch. C:, 57, 2002, 429-433.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      2584 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 100 C; End T: 300 C; CAS no: 480751; Active phase: OV-1; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Asres, K.; Sporer, F.; Wink, M., Occurence of pyrrolizidine alkaloids in three Ethiopian Solanecio species, Biochem. Systematics and Ecology, 36, 2008, 399-407.) NIST Spectra nist ri
    • Retention Index (Linear):

      2520 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 150 C; End T: 300 C; CAS no: 480751; Active phase: DB-1; Carrier gas: He; Data type: Linear RI; Authors: Witte, L.; Rubiolo, P.; Bicchi, C.; Hartmann, T., Comparative analysis of pyrrolizidine alkaloids from natural sources by gas chromatography-mass spectrometry, Phytochemistry, 32(1), 1992, 187-196.) NIST Spectra nist ri
      2527 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 150 C; End T: 300 C; CAS no: 480751; Active phase: OV-1; Carrier gas: H2; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Witte, L.; Rubiolo, P.; Bicchi, C.; Hartmann, T., Comparative analysis of pyrrolizidine alkaloids from natural sources by gas chromatography-mass spectrometry, Phytochemistry, 32(1), 1992, 187-196.) NIST Spectra nist ri
      2573 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 150 C; End T: 300 C; CAS no: 480751; Active phase: DB-5; Carrier gas: He; Data type: Linear RI; Authors: Witte, L.; Rubiolo, P.; Bicchi, C.; Hartmann, T., Comparative analysis of pyrrolizidine alkaloids from natural sources by gas chromatography-mass spectrometry, Phytochemistry, 32(1), 1992, 187-196.) NIST Spectra nist ri

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

Density: 1.4±0.1 g/cm3
Boiling Point: 591.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.8 mmHg at 25°C
Enthalpy of Vaporization: 101.2±6.0 kJ/mol
Flash Point: 311.4±30.1 °C
Index of Refraction: 1.580
Molar Refractivity: 94.4±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.22
ACD/LogD (pH 5.5): 0.52
ACD/BCF (pH 5.5): 1.18
ACD/KOC (pH 5.5): 30.11
ACD/LogD (pH 7.4): 0.91
ACD/BCF (pH 7.4): 2.90
ACD/KOC (pH 7.4): 74.16
Polar Surface Area: 96 Å2
Polarizability: 37.4±0.5 10-24cm3
Surface Tension: 57.5±5.0 dyne/cm
Molar Volume: 283.7±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) =  -1.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  544.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.25E-014  (Modified Grain method)
    Subcooled liquid VP: 2.2E-012 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):  4.058e+005
       log Kow used: -1.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7907e+005 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 :   3.56E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.572E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.22  (KowWin est)
  Log Kaw used:  -6.837  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.617
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2267
   Biowin2 (Non-Linear Model)     :   0.1345
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7702  (months      )
   Biowin4 (Primary Survey Model) :   3.0506  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3899
   Biowin6 (MITI Non-Linear Model):   0.0246
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5380
 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):  2.93E-010 Pa (2.2E-012 mm Hg)
  Log Koa (Koawin est  ): 5.617
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.02E+004 
       Octanol/air (Koa) model:  1.02E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  8.13E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 137.0383 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.937 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    :  10.28
      Log Koc:  1.012 

 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: -1.22 (estimated)

 Volatilization from Water:
    Henry LC:  3.56E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.239E+005  hours   (1.35E+004 days)
    Half-Life from Model Lake : 3.534E+006  hours   (1.472E+005 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       0.0315          0.477        1000       
   Water     56.1            1.44e+003    1000       
   Soil      43.8            2.88e+003    1000       
   Sediment  0.109           1.3e+004     0          
     Persistence Time: 716 hr




                    

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