Try beta.chemspider
1,10-Dimethyl-7,8,8a,9a-tetrahydrochryseno[3,4-b]oxirene-7,8-diol
Cc1cccc2c1cc(c3c2ccc4c3C5C(O5)C(C4O)O)C
InChI=1S/C20H18O3/c1-9-4-3-5-11-12-6-7-13-16(15(12)10(2)8-14(9)11)19-20(23-19)18(22)17(13)21/h3-8,17-22H,1-2H3
WJNMOHJPMIXLHU-UHFFFAOYSA-N
CSID:116803, http://www.chemspider.com/Chemical-Structure.116803.html (accessed 20:14, 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) = 4.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 488.20 (Adapted Stein & Brown method) Melting Pt (deg C): 207.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.67E-012 (Modified Grain method) Subcooled liquid VP: 1.42E-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): 0.2938 log Kow used: 4.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13.216 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.73E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.291E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.07 (KowWin est) Log Kaw used: -11.400 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.470 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6811 Biowin2 (Non-Linear Model) : 0.2008 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6837 (weeks-months) Biowin4 (Primary Survey Model) : 3.5178 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2621 Biowin6 (MITI Non-Linear Model): 0.0564 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3267 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): 1.89E-008 Pa (1.42E-010 mm Hg) Log Koa (Koawin est ): 15.470 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 158 Octanol/air (Koa) model: 724 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 = 138.6000 E-12 cm3/molecule-sec Half-Life = 0.077 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.926 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 162 Log Koc: 2.209 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Ka (acid-catalyzed) at 25 deg C : 2.158E+002 L/mol-sec [cis-isomer] Total Ka (acid-catalyzed) at 25 deg C : 5.058E+001 L/mol-sec [trans-isomer] Ka Half-Life at pH 7: 8.923 hours [cis-isomer] Ka Half-Life at pH 7: 1.586 days [trans-isomer] Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.432 (BCF = 270.5) log Kow used: 4.07 (estimated) Volatilization from Water: Henry LC: 9.73E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.053E+010 hours (4.388E+008 days) Half-Life from Model Lake : 1.149E+011 hours (4.787E+009 days) Removal In Wastewater Treatment: Total removal: 33.36 percent Total biodegradation: 0.35 percent Total sludge adsorption: 33.01 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 0.00549 1.85 1000 Water 11.3 900 1000 Soil 85.6 1.8e+003 1000 Sediment 3.13 8.1e+003 0 Persistence Time: 1.81e+003 hr
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