Try beta.chemspider
- 2 of 2 defined stereocentres
(6aS,11bR)-7,11b-Dihydroindeno[2,1-c]chromene-3,6a,9,10(6H)-tetrol
c1cc2c(cc1O)OC[C@]3([C@@H]2c4cc(c(cc4C3)O)O)O
InChI=1S/C16H14O5/c17-9-1-2-10-14(4-9)21-7-16(20)6-8-3-12(18)13(19)5-11(8)15(10)16/h1-5,15,17-20H,6-7H2/t15-,16+/m0/s1
UWHUTZOCTZJUKC-JKSUJKDBSA-N
CSID:66104, http://www.chemspider.com/Chemical-Structure.66104.html (accessed 09:50, Apr 26, 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) = 1.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 467.34 (Adapted Stein & Brown method) Melting Pt (deg C): 197.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.8E-011 (Modified Grain method) Subcooled liquid VP: 1.83E-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): 1.731e+004 log Kow used: 1.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1922 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.33E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.093E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.19 (KowWin est) Log Kaw used: -19.866 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.056 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0160 Biowin2 (Non-Linear Model) : 0.9661 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3157 (weeks-months) Biowin4 (Primary Survey Model) : 3.3404 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3113 Biowin6 (MITI Non-Linear Model): 0.1712 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1217 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): 2.44E-007 Pa (1.83E-009 mm Hg) Log Koa (Koawin est ): 21.056 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 12.3 Octanol/air (Koa) model: 2.79E+008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 229.1997 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.560 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5834 Log Koc: 3.766 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 = 0.220 (BCF = 1.659) log Kow used: 1.19 (estimated) Volatilization from Water: Henry LC: 3.33E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.975E+018 hours (1.24E+017 days) Half-Life from Model Lake : 3.245E+019 hours (1.352E+018 days) Removal In Wastewater Treatment: Total removal: 1.91 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.82 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 2.64e-012 1.12 1000 Water 38.2 900 1000 Soil 61.7 1.8e+003 1000 Sediment 0.0846 8.1e+003 0 Persistence Time: 1.09e+003 hr
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