- Charge
- Double-bond stereo
- 4 of 5 defined stereocentres
(12R,15Z)-8,12,18-Trihydroxy-4-methyl-11,16-dioxosenecionan-4-ium
C/C=C\1/C[C@H]([C@](C(=O)OCC2=CC[N+]3([C@]2([C@@H](CC3)OC1=O)O)C)(CO)O)C
InChI=1S/C19H28NO7/c1-4-13-9-12(2)18(24,11-21)17(23)26-10-14-5-7-20(3)8-6-15(19(14,20)25)27-16(13)22/h4-5,12,15,21,24-25H,6-11H2,1-3H3/q+1/b13-4-/t12-,15-,18+,19+,20?/m1/s1
CRWHRMSWJOLABX-XOCDQNHCSA-N
CSID:20141995, http://www.chemspider.com/Chemical-Structure.20141995.html (accessed 08:56, Apr 20, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = -4.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 733.24 (Adapted Stein & Brown method) Melting Pt (deg C): 321.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.73E-023 (Modified Grain method) Subcooled liquid VP: 2.15E-019 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): 1e+006 log Kow used: -4.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 30729 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.09E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.896E-029 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -4.56 (KowWin est) Log Kaw used: -17.351 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.791 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7047 Biowin2 (Non-Linear Model) : 0.9680 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3702 (weeks-months) Biowin4 (Primary Survey Model) : 3.5765 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7355 Biowin6 (MITI Non-Linear Model): 0.4758 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6746 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): 2.87E-017 Pa (2.15E-019 mm Hg) Log Koa (Koawin est ): 12.791 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.05E+011 Octanol/air (Koa) model: 1.52 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.992 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 166.0225 E-12 cm3/molecule-sec Half-Life = 0.064 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.773 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 14.787499 E-17 cm3/molecule-sec Half-Life = 0.077 Days (at 7E11 mol/cm3) Half-Life = 1.860 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 : 15.14 Log Koc: 1.180 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: -4.56 (estimated) Volatilization from Water: Henry LC: 1.09E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.05E+016 hours (4.377E+014 days) Half-Life from Model Lake : 1.146E+017 hours (4.775E+015 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 0.0638 0.844 1000 Water 53.2 900 1000 Soil 46.7 1.8e+003 1000 Sediment 0.102 8.1e+003 0 Persistence Time: 606 hr
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