Try beta.chemspider
5-(2,5-Dimethoxyphenyl)-5-oxopentanoic acid
COc1ccc(c(c1)C(=O)CCCC(=O)O)OC
InChI=1S/C13H16O5/c1-17-9-6-7-12(18-2)10(8-9)11(14)4-3-5-13(15)16/h6-8H,3-5H2,1-2H3,(H,15,16)
LZYOLLXPXIINET-UHFFFAOYSA-N
CSID:252077, http://www.chemspider.com/Chemical-Structure.252077.html (accessed 09:06, Jun 5, 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) = 2.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 385.32 (Adapted Stein & Brown method) Melting Pt (deg C): 142.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.21E-006 (Modified Grain method) Subcooled liquid VP: 1.88E-005 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): 970.4 log Kow used: 2.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2224 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 : 4.50E-013 atm-m3/mole Group Method: 1.41E-011 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.139E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.07 (KowWin est) Log Kaw used: -10.735 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.805 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9708 Biowin2 (Non-Linear Model) : 0.9839 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8676 (weeks ) Biowin4 (Primary Survey Model) : 4.0014 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8247 Biowin6 (MITI Non-Linear Model): 0.8241 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6195 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): 0.00251 Pa (1.88E-005 mm Hg) Log Koa (Koawin est ): 12.805 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0012 Octanol/air (Koa) model: 1.57 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0414 Mackay model : 0.0874 Octanol/air (Koa) model: 0.992 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 25.3395 E-12 cm3/molecule-sec Half-Life = 0.422 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.065 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0644 (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: 2.07 (estimated) Volatilization from Water: Henry LC: 1.41E-011 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 6.595E+007 hours (2.748E+006 days) Half-Life from Model Lake : 7.195E+008 hours (2.998E+007 days) Removal In Wastewater Treatment: Total removal: 2.31 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.22 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 0.000282 10.1 1000 Water 22.1 360 1000 Soil 77.9 720 1000 Sediment 0.0842 3.24e+003 0 Persistence Time: 717 hr
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