Try beta.chemspider
12-Hydroxy-13-methylpodocarpa-8,11,13-trien-7-one
Cc1cc2c(cc1O)C3(CCCC(C3CC2=O)(C)C)C
InChI=1S/C18H24O2/c1-11-8-12-13(9-14(11)19)18(4)7-5-6-17(2,3)16(18)10-15(12)20/h8-9,16,19H,5-7,10H2,1-4H3
XVAVQANUJQBBFF-UHFFFAOYSA-N
CSID:541613, http://www.chemspider.com/Chemical-Structure.541613.html (accessed 13:45, 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) = 5.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 383.76 (Adapted Stein & Brown method) Melting Pt (deg C): 152.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.67E-008 (Modified Grain method) MP (exp database): 250 deg C Subcooled liquid VP: 4.68E-006 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): 1.802 log Kow used: 5.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 16.573 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.33E-009 atm-m3/mole Group Method: 3.38E-010 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.322E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.35 (KowWin est) Log Kaw used: -7.021 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.371 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4273 Biowin2 (Non-Linear Model) : 0.0365 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1320 (months ) Biowin4 (Primary Survey Model) : 3.0968 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3695 Biowin6 (MITI Non-Linear Model): 0.1424 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3855 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): 0.000624 Pa (4.68E-006 mm Hg) Log Koa (Koawin est ): 12.371 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00481 Octanol/air (Koa) model: 0.577 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.148 Mackay model : 0.278 Octanol/air (Koa) model: 0.979 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 99.3755 E-12 cm3/molecule-sec Half-Life = 0.108 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.292 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.213 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.98E+004 Log Koc: 4.297 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 = 2.583 (BCF = 382.6) log Kow used: 5.35 (estimated) Volatilization from Water: Henry LC: 3.38E-010 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.859E+006 hours (1.191E+005 days) Half-Life from Model Lake : 3.119E+007 hours (1.299E+006 days) Removal In Wastewater Treatment: Total removal: 86.07 percent Total biodegradation: 0.73 percent Total sludge adsorption: 85.34 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 0.00405 2.58 1000 Water 4.84 1.44e+003 1000 Soil 64.2 2.88e+003 1000 Sediment 30.9 1.3e+004 0 Persistence Time: 3.84e+003 hr
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