2,2-Dimethyl-2H-chromene-6-carboxylic acid
CC1(C=Cc2cc(ccc2O1)C(=O)O)C
InChI=1S/C12H12O3/c1-12(2)6-5-8-7-9(11(13)14)3-4-10(8)15-12/h3-7H,1-2H3,(H,13,14)
AXICIBPYBONRSP-UHFFFAOYSA-N
CSID:4477586, http://www.chemspider.com/Chemical-Structure.4477586.html (accessed 09:18, Mar 28, 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) = 3.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 339.98 (Adapted Stein & Brown method) Melting Pt (deg C): 121.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.54E-005 (Modified Grain method) Subcooled liquid VP: 0.000228 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): 39.66 log Kow used: 3.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 17.28 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.02E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.721E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.54 (KowWin est) Log Kaw used: -6.908 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.448 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7752 Biowin2 (Non-Linear Model) : 0.9550 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5655 (weeks-months) Biowin4 (Primary Survey Model) : 3.4845 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7822 Biowin6 (MITI Non-Linear Model): 0.7778 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3530 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): 0.0304 Pa (0.000228 mm Hg) Log Koa (Koawin est ): 10.448 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.87E-005 Octanol/air (Koa) model: 0.00689 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00355 Mackay model : 0.00783 Octanol/air (Koa) model: 0.355 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 65.3578 E-12 cm3/molecule-sec Half-Life = 0.164 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.964 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs Fraction sorbed to airborne particulates (phi): 0.00569 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 86.99 Log Koc: 1.939 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: 3.54 (estimated) Volatilization from Water: Henry LC: 3.02E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.771E+005 hours (1.154E+004 days) Half-Life from Model Lake : 3.023E+006 hours (1.259E+005 days) Removal In Wastewater Treatment: Total removal: 13.97 percent Total biodegradation: 0.19 percent Total sludge adsorption: 13.78 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 0.0191 3.02 1000 Water 12.5 900 1000 Soil 86.5 1.8e+003 1000 Sediment 0.995 8.1e+003 0 Persistence Time: 1.66e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight