Try beta.chemspider
3,3'-(9,10-Dioxatricyclo[6.2.2.0~2,7~]dodeca-2,4,6,11-tetraene-1,8-diyl)dipropanoic acid
c1ccc2c(c1)C3(C=CC2(OO3)CCC(=O)O)CCC(=O)O
InChI=1S/C16H16O6/c17-13(18)5-7-15-9-10-16(22-21-15,8-6-14(19)20)12-4-2-1-3-11(12)15/h1-4,9-10H,5-8H2,(H,17,18)(H,19,20)
MKLRPXPCOAPESG-UHFFFAOYSA-N
CSID:102731, http://www.chemspider.com/Chemical-Structure.102731.html (accessed 22:18, Apr 25, 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) = 1.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 466.90 (Adapted Stein & Brown method) Melting Pt (deg C): 197.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.87E-009 (Modified Grain method) Subcooled liquid VP: 1.87E-007 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): 753.7 log Kow used: 1.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.3395 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Peroxy Acids-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.58E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.525E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.85 (KowWin est) Log Kaw used: -12.509 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.359 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3802 Biowin2 (Non-Linear Model) : 0.0301 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8317 (weeks ) Biowin4 (Primary Survey Model) : 3.8730 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5473 Biowin6 (MITI Non-Linear Model): 0.2816 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1164 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): 2.49E-005 Pa (1.87E-007 mm Hg) Log Koa (Koawin est ): 14.359 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.12 Octanol/air (Koa) model: 56.1 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.813 Mackay model : 0.906 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 67.1428 E-12 cm3/molecule-sec Half-Life = 0.159 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.912 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.859 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.765E+004 Log Koc: 4.442 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: 1.85 (estimated) Volatilization from Water: Henry LC: 7.58E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.347E+011 hours (5.614E+009 days) Half-Life from Model Lake : 1.47E+012 hours (6.125E+010 days) Removal In Wastewater Treatment: Total removal: 2.13 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.03 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 1.08e-006 3.73 1000 Water 24.6 360 1000 Soil 75.4 720 1000 Sediment 0.0747 3.24e+003 0 Persistence Time: 693 hr
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