Try beta.chemspider
- Charge
11-Ethyl-4,5-dihydroxy-3,4,5-trimethyl-2,6-dioxo-3,4,5,6,8,10,12,13,13a,13b-decahydro-2H-[1,6]dioxacycloundecino[2,3,4-gh]pyrrolizin-11-ium
CC[N+]12CCC3C1C(=CC2)COC(=O)C(C(C(C(=O)O3)C)(C)O)(C)O
InChI=1S/C18H28NO6/c1-5-19-8-6-12-10-24-16(21)18(4,23)17(3,22)11(2)15(20)25-13(7-9-19)14(12)19/h6,11,13-14,22-23H,5,7-10H2,1-4H3/q+1
LQHSJSDTMUEZFJ-UHFFFAOYSA-N
CSID:378331, http://www.chemspider.com/Chemical-Structure.378331.html (accessed 17:14, Jun 15, 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) = -4.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 672.20 (Adapted Stein & Brown method) Melting Pt (deg C): 293.04 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.53E-019 (Modified Grain method) Subcooled liquid VP: 1.46E-016 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: -4.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3449.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.04E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.135E-026 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -4.21 (KowWin est) Log Kaw used: -17.079 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.869 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5593 Biowin2 (Non-Linear Model) : 0.9363 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2721 (weeks-months) Biowin4 (Primary Survey Model) : 3.4874 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6447 Biowin6 (MITI Non-Linear Model): 0.3391 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6539 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): 1.95E-014 Pa (1.46E-016 mm Hg) Log Koa (Koawin est ): 12.869 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.54E+008 Octanol/air (Koa) model: 1.82 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.993 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 126.4105 E-12 cm3/molecule-sec Half-Life = 0.085 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.015 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 Log Koc: 1.000 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: -4.21 (estimated) Volatilization from Water: Henry LC: 2.04E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.403E+015 hours (2.251E+014 days) Half-Life from Model Lake : 5.894E+016 hours (2.456E+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 0.0189 0.486 1000 Water 49.9 900 1000 Soil 50 1.8e+003 1000 Sediment 0.0958 8.1e+003 0 Persistence Time: 742 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight