Try beta.chemspider
- 2 of 2 defined stereocentres
12,13-Dihydroxy-11-isopropylpodocarpa-8(14),9(11),12-trien-7-one
O=C2c1cc(O)c(O)c(c1[C@]3(CCCC([C@@H]3C2)(C)C)C)C(C)C
InChI=1S/C20H28O3/c1-11(2)16-17-12(9-14(22)18(16)23)13(21)10-15-19(3,4)7-6-8-20(15,17)5/h9,11,15,22-23H,6-8,10H2,1-5H3/t15-,20-/m0/s1
LMJBIFCLJPOYLS-YWZLYKJASA-N
CSID:9784135, http://www.chemspider.com/Chemical-Structure.9784135.html (accessed 10:32, 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) = 5.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 434.81 (Adapted Stein & Brown method) Melting Pt (deg C): 182.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.04E-009 (Modified Grain method) Subcooled liquid VP: 4.51E-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): 0.4307 log Kow used: 5.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15.723 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.28E-013 atm-m3/mole Group Method: 8.88E-014 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.005E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.78 (KowWin est) Log Kaw used: -10.757 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.537 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5222 Biowin2 (Non-Linear Model) : 0.0479 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0911 (months ) Biowin4 (Primary Survey Model) : 3.0729 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2440 Biowin6 (MITI Non-Linear Model): 0.0627 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0781 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): 6.01E-006 Pa (4.51E-008 mm Hg) Log Koa (Koawin est ): 16.537 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.499 Octanol/air (Koa) model: 8.45E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.947 Mackay model : 0.976 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 47.1283 E-12 cm3/molecule-sec Half-Life = 0.227 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.723 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.961 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.019E+005 Log Koc: 5.008 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 = 2.913 (BCF = 817.9) log Kow used: 5.78 (estimated) Volatilization from Water: Henry LC: 8.88E-014 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.173E+010 hours (4.887E+008 days) Half-Life from Model Lake : 1.279E+011 hours (5.331E+009 days) Removal In Wastewater Treatment: Total removal: 90.94 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.18 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 6.3e-006 5.45 1000 Water 3.01 1.44e+003 1000 Soil 54.4 2.88e+003 1000 Sediment 42.6 1.3e+004 0 Persistence Time: 4.83e+003 hr
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