Try beta.chemspider
Methyl 5,6-dihydroxy-4,4,11b-trimethyl-1,2,3,4,4a,5,6,6a,7,11,11a,11b-dodecahydrophenanthro[3,2-b]furan-7-carboxylate
CC1(CCCC2(C1C(C(C3C2Cc4c(cco4)C3C(=O)OC)O)O)C)C
InChI=1S/C21H30O5/c1-20(2)7-5-8-21(3)12-10-13-11(6-9-26-13)14(19(24)25-4)15(12)16(22)17(23)18(20)21/h6,9,12,14-18,22-23H,5,7-8,10H2,1-4H3
MTERRCUWEHAXPL-UHFFFAOYSA-N
CSID:279564, http://www.chemspider.com/Chemical-Structure.279564.html (accessed 05:39, Apr 24, 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) = 3.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 449.23 (Adapted Stein & Brown method) Melting Pt (deg C): 188.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.56E-011 (Modified Grain method) Subcooled liquid VP: 2.37E-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): 8.899 log Kow used: 3.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 18.518 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.11E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.444E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.24 (KowWin est) Log Kaw used: -8.537 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.777 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8081 Biowin2 (Non-Linear Model) : 0.8681 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2844 (weeks-months) Biowin4 (Primary Survey Model) : 3.3687 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5091 Biowin6 (MITI Non-Linear Model): 0.1027 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2701 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-007 Pa (2.37E-009 mm Hg) Log Koa (Koawin est ): 11.777 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.49 Octanol/air (Koa) model: 0.147 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 0.922 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 155.5643 E-12 cm3/molecule-sec Half-Life = 0.069 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.825 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 : 593.7 Log Koc: 2.774 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.440E-005 L/mol-sec Kb Half-Life at pH 8: 638.399 years Kb Half-Life at pH 7: 6383.988 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.795 (BCF = 62.37) log Kow used: 3.24 (estimated) Volatilization from Water: Henry LC: 7.11E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.568E+007 hours (6.532E+005 days) Half-Life from Model Lake : 1.71E+008 hours (7.126E+006 days) Removal In Wastewater Treatment: Total removal: 8.33 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.19 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 0.0527 1.65 1000 Water 16.8 900 1000 Soil 82.5 1.8e+003 1000 Sediment 0.661 8.1e+003 0 Persistence Time: 1.19e+003 hr
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