- Charge
7-[2-Hydroxy(di-2-thienyl)acetoxy]-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.0~2,4~]nonane
C[N+]1(C2CC(CC1C3C2O3)OC(=O)C(c4cccs4)(c5cccs5)O)C
InChI=1S/C19H22NO4S2/c1-20(2)12-9-11(10-13(20)17-16(12)24-17)23-18(21)19(22,14-5-3-7-25-14)15-6-4-8-26-15/h3-8,11-13,16-17,22H,9-10H2,1-2H3/q+1
LERNTVKEWCAPOY-UHFFFAOYSA-N
CSID:54818, http://www.chemspider.com/Chemical-Structure.54818.html (accessed 15:36, Jun 4, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = -1.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 632.21 (Adapted Stein & Brown method) Melting Pt (deg C): 274.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.51E-017 (Modified Grain method) Subcooled liquid VP: 1.4E-014 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): 1.083e+005 log Kow used: -1.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 32.222 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Esters Benzyl Alcohols Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.94E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.197E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.76 (KowWin est) Log Kaw used: -18.920 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.160 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2036 Biowin2 (Non-Linear Model) : 0.0256 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2512 (weeks-months) Biowin4 (Primary Survey Model) : 3.3472 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0998 Biowin6 (MITI Non-Linear Model): 0.0053 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7957 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): 1.87E-012 Pa (1.4E-014 mm Hg) Log Koa (Koawin est ): 17.160 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.61E+006 Octanol/air (Koa) model: 3.55E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 87.5803 E-12 cm3/molecule-sec Half-Life = 0.122 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.466 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 434.4 Log Koc: 2.638 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.808E-005 L/mol-sec Kb Half-Life at pH 8: 322.620 years Kb Half-Life at pH 7: 3226.204 years Total Ka (acid-catalyzed) at 25 deg C : 1.615E+000 L/mol-sec Ka Half-Life at pH 7: 49.669 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -1.76 (estimated) Volatilization from Water: Henry LC: 2.94E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.945E+017 hours (1.644E+016 days) Half-Life from Model Lake : 4.304E+018 hours (1.793E+017 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 5.05e-006 2.93 1000 Water 46.4 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0891 8.1e+003 0 Persistence Time: 973 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight