Try beta.chemspider
- 2 of 2 defined stereocentres
(6aR,11aR)-10-(3-Hydroxy-3-methylbutyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol
CC(C)(CCc1c(ccc2c1O[C@@H]3[C@H]2COc4c3ccc(c4)O)O)O
InChI=1S/C20H22O5/c1-20(2,23)8-7-13-16(22)6-5-12-15-10-24-17-9-11(21)3-4-14(17)19(15)25-18(12)13/h3-6,9,15,19,21-23H,7-8,10H2,1-2H3/t15-,19-/m0/s1
KSSHIKBOZWMDTR-KXBFYZLASA-N
CSID:389491, http://www.chemspider.com/Chemical-Structure.389491.html (accessed 15:59, May 19, 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) = 3.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 488.18 (Adapted Stein & Brown method) Melting Pt (deg C): 207.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.03E-012 (Modified Grain method) Subcooled liquid VP: 4.28E-010 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): 62.02 log Kow used: 3.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 44.175 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.43E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.654E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.67 (KowWin est) Log Kaw used: -16.742 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.412 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0054 Biowin2 (Non-Linear Model) : 0.9800 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0772 (months ) Biowin4 (Primary Survey Model) : 3.2969 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3159 Biowin6 (MITI Non-Linear Model): 0.1636 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1189 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): 5.71E-008 Pa (4.28E-010 mm Hg) Log Koa (Koawin est ): 20.412 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 52.6 Octanol/air (Koa) model: 6.34E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 228.6366 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.561 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.286E+004 Log Koc: 4.109 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 = 2.127 (BCF = 134) log Kow used: 3.67 (estimated) Volatilization from Water: Henry LC: 4.43E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.446E+015 hours (1.019E+014 days) Half-Life from Model Lake : 2.668E+016 hours (1.112E+015 days) Removal In Wastewater Treatment: Total removal: 17.51 percent Total biodegradation: 0.22 percent Total sludge adsorption: 17.29 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 5.98e-009 1.12 1000 Water 8.92 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 1.18 1.3e+004 0 Persistence Time: 2.86e+003 hr
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