Try beta.chemspider
4-Methoxyisophthalic acid
COc1ccc(cc1C(=O)O)C(=O)O
InChI=1S/C9H8O5/c1-14-7-3-2-5(8(10)11)4-6(7)9(12)13/h2-4H,1H3,(H,10,11)(H,12,13)
JIICYHFLIOGGHE-UHFFFAOYSA-N
CSID:67700, http://www.chemspider.com/Chemical-Structure.67700.html (accessed 22:17, 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) = 1.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 375.02 (Adapted Stein & Brown method) Melting Pt (deg C): 146.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.94E-006 (Modified Grain method) Subcooled liquid VP: 3.34E-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): 2424 log Kow used: 1.49 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 150 mg/L (20 deg C) Exper. Ref: BEILSTEIN Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 252.05 mg/L Wat Sol (Exper. database match) = 150.00 Exper. Ref: BEILSTEIN ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.29E-013 atm-m3/mole Group Method: 3.15E-013 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.066E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.49 (KowWin est) Log Kaw used: -11.278 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.768 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1398 Biowin2 (Non-Linear Model) : 0.9993 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8833 (weeks ) Biowin4 (Primary Survey Model) : 3.6573 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.1028 Biowin6 (MITI Non-Linear Model): 0.9694 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.1794 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): 0.00445 Pa (3.34E-005 mm Hg) Log Koa (Koawin est ): 12.768 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000674 Octanol/air (Koa) model: 1.44 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0238 Mackay model : 0.0511 Octanol/air (Koa) model: 0.991 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 4.8178 E-12 cm3/molecule-sec Half-Life = 2.220 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.641 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0374 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 52.01 Log Koc: 1.716 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: 1.49 (estimated) Volatilization from Water: Henry LC: 3.15E-013 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.603E+009 hours (1.085E+008 days) Half-Life from Model Lake : 2.84E+010 hours (1.183E+009 days) Removal In Wastewater Treatment: Total removal: 1.97 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.88 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 6.79e-006 53.3 1000 Water 29.3 360 1000 Soil 70.7 720 1000 Sediment 0.0691 3.24e+003 0 Persistence Time: 651 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight