- 3 of 3 defined stereocentres
(1S,3R,4S)-1,6,8-Trihydroxy-3,4,5-trimethyl-3,4-dihydro-1H-isochromene-7-carboxylic acid
Cc1c2c(c(c(c1O)C(=O)O)O)[C@H](O[C@@H]([C@H]2C)C)O
InChI=1S/C13H16O6/c1-4-6(3)19-13(18)8-7(4)5(2)10(14)9(11(8)15)12(16)17/h4,6,13-15,18H,1-3H3,(H,16,17)/t4-,6-,13+/m1/s1
MBTAFMZUDOUGPS-CGKQSRJASA-N
CSID:165782, http://www.chemspider.com/Chemical-Structure.165782.html (accessed 11:00, Sep 30, 2023)
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) = 1.83 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 458.96 (Adapted Stein & Brown method) Melting Pt (deg C): 193.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.57E-011 (Modified Grain method) Subcooled liquid VP: 3.27E-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): 6349 log Kow used: 1.83 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 50823 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols-acid Benzyl Alcohols-acid Salicylic Acid-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.32E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.097E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.83 (KowWin est) Log Kaw used: -13.468 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.298 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9490 Biowin2 (Non-Linear Model) : 0.9073 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8086 (weeks ) Biowin4 (Primary Survey Model) : 3.5305 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6173 Biowin6 (MITI Non-Linear Model): 0.4604 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5989 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): 4.36E-007 Pa (3.27E-009 mm Hg) Log Koa (Koawin est ): 15.298 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.88 Octanol/air (Koa) model: 488 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 259.7716 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.646 Min Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.997 (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: 1.83 (estimated) Volatilization from Water: Henry LC: 8.32E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.153E+012 hours (4.802E+010 days) Half-Life from Model Lake : 1.257E+013 hours (5.239E+011 days) Removal In Wastewater Treatment: Total removal: 2.12 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.02 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 5.75e-006 0.988 1000 Water 24.8 360 1000 Soil 75.1 720 1000 Sediment 0.0741 3.24e+003 0 Persistence Time: 690 hr
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