Try beta.chemspider
- 1 of 1 defined stereocentres
(3R)-1-Oxo-3,4-dihydro-1H-isochromene-3-carboxylic acid
c1ccc2c(c1)C[C@@H](OC2=O)C(=O)O
InChI=1S/C10H8O4/c11-9(12)8-5-6-3-1-2-4-7(6)10(13)14-8/h1-4,8H,5H2,(H,11,12)/t8-/m1/s1
AMDCSPFANXXWQC-MRVPVSSYSA-N
CSID:615380, http://www.chemspider.com/Chemical-Structure.615380.html (accessed 06:43, Jun 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) = 0.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 375.69 (Adapted Stein & Brown method) Melting Pt (deg C): 127.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.05E-006 (Modified Grain method) Subcooled liquid VP: 3.22E-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): 5.57e+004 log Kow used: 0.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13538 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.89E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.385E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.39 (KowWin est) Log Kaw used: -7.440 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.830 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9576 Biowin2 (Non-Linear Model) : 0.9962 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2045 (weeks ) Biowin4 (Primary Survey Model) : 4.1165 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6549 Biowin6 (MITI Non-Linear Model): 0.6868 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7307 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): 0.00429 Pa (3.22E-005 mm Hg) Log Koa (Koawin est ): 7.830 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000699 Octanol/air (Koa) model: 1.66E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0246 Mackay model : 0.0529 Octanol/air (Koa) model: 0.00133 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 8.9490 E-12 cm3/molecule-sec Half-Life = 1.195 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 14.343 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0388 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 13.06 Log Koc: 1.116 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: 0.39 (estimated) Volatilization from Water: Henry LC: 8.89E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.13E+005 hours (3.804E+004 days) Half-Life from Model Lake : 9.96E+006 hours (4.15E+005 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.0211 28.7 1000 Water 37.8 360 1000 Soil 62.1 720 1000 Sediment 0.0707 3.24e+003 0 Persistence Time: 585 hr
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