Try beta.chemspider
- 1 of 1 defined stereocentres
(9R)-4,5,6,7-Tetrahydroxy-1,8,8,9-tetramethyl-8,9-dihydro-3H-phenaleno[1,2-b]furan-3-one
C[C@@H]1C(c2c(c3c4c(c(c(c3O)O)O)C(=O)C=C(c4c2O1)C)O)(C)C
InChI=1S/C19H18O6/c1-6-5-8(20)10-11-9(6)18-13(19(3,4)7(2)25-18)14(21)12(11)16(23)17(24)15(10)22/h5,7,21-24H,1-4H3/t7-/m1/s1
BTQBPLOITIIODY-SSDOTTSWSA-N
CSID:144649, http://www.chemspider.com/Chemical-Structure.144649.html (accessed 04:07, Jul 27, 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) = 5.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 546.98 (Adapted Stein & Brown method) Melting Pt (deg C): 234.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.31E-013 (Modified Grain method) Subcooled liquid VP: 2.37E-011 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): 0.1058 log Kow used: 5.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.5207 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.60E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.578E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.02 (KowWin est) Log Kaw used: -19.184 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.204 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0026 Biowin2 (Non-Linear Model) : 0.8646 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3754 (weeks-months) Biowin4 (Primary Survey Model) : 3.4140 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3514 Biowin6 (MITI Non-Linear Model): 0.0536 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2585 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): 3.16E-009 Pa (2.37E-011 mm Hg) Log Koa (Koawin est ): 24.204 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 949 Octanol/air (Koa) model: 3.93E+011 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 240.9286 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.533 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 Hrs 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 : 7.809E+004 Log Koc: 4.893 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 = 1.872 (BCF = 74.55) log Kow used: 5.02 (estimated) Volatilization from Water: Henry LC: 1.6E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.771E+017 hours (2.821E+016 days) Half-Life from Model Lake : 7.386E+018 hours (3.078E+017 days) Removal In Wastewater Treatment: Total removal: 78.33 percent Total biodegradation: 0.68 percent Total sludge adsorption: 77.64 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 5.62e-010 0.697 1000 Water 8.04 900 1000 Soil 72.8 1.8e+003 1000 Sediment 19.2 8.1e+003 0 Persistence Time: 2.26e+003 hr
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