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12-Methoxy-13-methyl-3-(phenylsulfanyl)podocarpa-2,8,11,13-tetraen-7-one
O=C3c1c(cc(OC)c(c1)C)C4(C/C=C(/Sc2ccccc2)C(C4C3)(C)C)C
InChI=1S/C25H28O2S/c1-16-13-18-19(14-21(16)27-5)25(4)12-11-23(28-17-9-7-6-8-10-17)24(2,3)22(25)15-20(18)26/h6-11,13-14,22H,12,15H2,1-5H3
OMKLEDTZELZWHA-UHFFFAOYSA-N
CSID:8267472, http://www.chemspider.com/Chemical-Structure.8267472.html (accessed 01:05, May 4, 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) = 7.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 490.52 (Adapted Stein & Brown method) Melting Pt (deg C): 208.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.44E-010 (Modified Grain method) Subcooled liquid VP: 4.76E-008 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): 0.001294 log Kow used: 7.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00076961 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.32E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.171E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.52 (KowWin est) Log Kaw used: -6.468 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.988 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5143 Biowin2 (Non-Linear Model) : 0.1370 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7740 (months ) Biowin4 (Primary Survey Model) : 2.9657 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1512 Biowin6 (MITI Non-Linear Model): 0.0140 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4602 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): 6.35E-006 Pa (4.76E-008 mm Hg) Log Koa (Koawin est ): 13.988 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.473 Octanol/air (Koa) model: 23.9 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.945 Mackay model : 0.974 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 167.3371 E-12 cm3/molecule-sec Half-Life = 0.064 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.767 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Fraction sorbed to airborne particulates (phi): 0.959 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.137E+005 Log Koc: 5.788 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 = 3.261 (BCF = 1822) log Kow used: 7.52 (estimated) Volatilization from Water: Henry LC: 8.32E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.394E+005 hours (5809 days) Half-Life from Model Lake : 1.521E+006 hours (6.338E+004 days) Removal In Wastewater Treatment: Total removal: 93.98 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.20 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 0.0132 1.44 1000 Water 1.43 1.44e+003 1000 Soil 31.1 2.88e+003 1000 Sediment 67.5 1.3e+004 0 Persistence Time: 4.75e+003 hr
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