Try beta.chemspider
2-(Carboxymethyl)-8-nonyl-9-oxo-1,6-dioxaspiro[4.4]nonane-2,3-dicarboxylic acid
O=C(O)C1CC2(OC1(C(=O)O)CC(=O)O)OCC(C2=O)CCCCCCCCC
InChI=1S/C20H30O9/c1-2-3-4-5-6-7-8-9-13-12-28-20(16(13)23)10-14(17(24)25)19(29-20,18(26)27)11-15(21)22/h13-14H,2-12H2,1H3,(H,21,22)(H,24,25)(H,26,27)
SNAQIRQAOAUGMB-UHFFFAOYSA-N
CSID:8177407, http://www.chemspider.com/Chemical-Structure.8177407.html (accessed 10:55, Jun 3, 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) = 5.22 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 597.30 (Adapted Stein & Brown method) Melting Pt (deg C): 258.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.47E-013 (Modified Grain method) Subcooled liquid VP: 8.68E-011 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): 0.2163 log Kow used: 5.22 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 38.468 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.14E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.227E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.22 (KowWin est) Log Kaw used: -19.677 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.897 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1790 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2114 (weeks ) Biowin4 (Primary Survey Model) : 4.3270 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7880 Biowin6 (MITI Non-Linear Model): 0.3730 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5030 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 1.16E-008 Pa (8.68E-011 mm Hg) Log Koa (Koawin est ): 24.897 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 259 Octanol/air (Koa) model: 1.94E+012 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 = 43.3923 E-12 cm3/molecule-sec Half-Life = 0.246 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.958 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 : 234.9 Log Koc: 2.371 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 = 0.750 (BCF = 5.623) log Kow used: 5.22 (estimated) Volatilization from Water: Henry LC: 5.14E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.319E+018 hours (9.662E+016 days) Half-Life from Model Lake : 2.53E+019 hours (1.054E+018 days) Removal In Wastewater Treatment: Total removal: 83.55 percent Total biodegradation: 0.72 percent Total sludge adsorption: 82.84 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 1.31e-010 5.92 1000 Water 11.3 360 1000 Soil 68.1 720 1000 Sediment 20.6 3.24e+003 0 Persistence Time: 966 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight