Try beta.chemspider
- 2 of 2 defined stereocentres
[(1S,3R)-9-Hydroxy-1-methyl-5,10-dioxo-3,4,5,10-tetrahydro-1H-benzo[g]isochromen-3-yl]acetic acid
C[C@H]1C2=C(C[C@@H](O1)CC(=O)O)C(=O)c3cccc(c3C2=O)O
InChI=1S/C16H14O6/c1-7-13-10(5-8(22-7)6-12(18)19)15(20)9-3-2-4-11(17)14(9)16(13)21/h2-4,7-8,17H,5-6H2,1H3,(H,18,19)/t7-,8+/m0/s1
ZCJHPTKRISJQTN-JGVFFNPUSA-N
CSID:391098, http://www.chemspider.com/Chemical-Structure.391098.html (accessed 10:16, May 13, 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) = 2.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 494.01 (Adapted Stein & Brown method) Melting Pt (deg C): 209.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.68E-011 (Modified Grain method) Subcooled liquid VP: 5.2E-009 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): 1311 log Kow used: 2.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 27084 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols-acid Vinyl/Allyl Ethers-acid Quinone/Hydroquinone-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.28E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.723E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.26 (KowWin est) Log Kaw used: -14.757 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.017 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4584 Biowin2 (Non-Linear Model) : 0.0168 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8985 (weeks ) Biowin4 (Primary Survey Model) : 3.7827 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4143 Biowin6 (MITI Non-Linear Model): 0.0970 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3184 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): 6.93E-007 Pa (5.2E-009 mm Hg) Log Koa (Koawin est ): 17.017 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.33 Octanol/air (Koa) model: 2.55E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 58.8560 E-12 cm3/molecule-sec Half-Life = 0.182 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.181 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.995 (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: 2.26 (estimated) Volatilization from Water: Henry LC: 4.28E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.378E+013 hours (9.91E+011 days) Half-Life from Model Lake : 2.595E+014 hours (1.081E+013 days) Removal In Wastewater Treatment: Total removal: 2.57 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.47 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 1.88e-007 2.01 1000 Water 20.3 360 1000 Soil 79.6 720 1000 Sediment 0.0988 3.24e+003 0 Persistence Time: 735 hr
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