- 5 of 5 defined stereocentres
(3beta)-3,16-Dihydroxypimar-8(14)-en-15-one
C[C@]1(CC[C@H]2C(=C1)CC[C@@H]3[C@@]2(CC[C@@H](C3(C)C)O)C)C(=O)CO
InChI=1S/C20H32O3/c1-18(2)15-6-5-13-11-19(3,17(23)12-21)9-7-14(13)20(15,4)10-8-16(18)22/h11,14-16,21-22H,5-10,12H2,1-4H3/t14-,15-,16-,19+,20+/m0/s1
QPLUSCGQBUSKOF-WKKSIBQESA-N
CSID:558177, http://www.chemspider.com/Chemical-Structure.558177.html (accessed 02:41, Apr 20, 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) = 4.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 423.55 (Adapted Stein & Brown method) Melting Pt (deg C): 171.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.54E-010 (Modified Grain method) Subcooled liquid VP: 1.48E-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): 2.991 log Kow used: 4.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.3329 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.11E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.401E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.09 (KowWin est) Log Kaw used: -3.896 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.986 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3675 Biowin2 (Non-Linear Model) : 0.0072 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1521 (months ) Biowin4 (Primary Survey Model) : 3.1617 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6145 Biowin6 (MITI Non-Linear Model): 0.2458 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2605 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): 1.97E-006 Pa (1.48E-008 mm Hg) Log Koa (Koawin est ): 7.986 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.52 Octanol/air (Koa) model: 2.38E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.982 Mackay model : 0.992 Octanol/air (Koa) model: 0.0019 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 118.7631 E-12 cm3/molecule-sec Half-Life = 0.090 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.081 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 99.82 Log Koc: 1.999 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 = 2.449 (BCF = 281.4) log Kow used: 4.09 (estimated) Volatilization from Water: Henry LC: 3.11E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 338.8 hours (14.12 days) Half-Life from Model Lake : 3847 hours (160.3 days) Removal In Wastewater Treatment: Total removal: 34.43 percent Total biodegradation: 0.35 percent Total sludge adsorption: 33.96 percent Total to Air: 0.11 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0358 1.37 1000 Water 12.6 1.44e+003 1000 Soil 82.6 2.88e+003 1000 Sediment 4.71 1.3e+004 0 Persistence Time: 1.74e+003 hr
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