- 2 of 2 defined stereocentres
(1R,10S)-10-Hydroxy-1,6,6-trimethyl-10-(2-oxopropyl)-1,6,7,8,9,10-hexahydrophenanthro[1,2-b]furan-11(2H)-one
C[C@H]1COC2=C1C(=O)[C@@](c3c2ccc4c3CCCC4(C)C)(CC(=O)C)O
InChI=1S/C22H26O4/c1-12-11-26-19-15-7-8-16-14(6-5-9-21(16,3)4)18(15)22(25,10-13(2)23)20(24)17(12)19/h7-8,12,25H,5-6,9-11H2,1-4H3/t12-,22-/m0/s1
KZLPKGGMSDHTRS-YTEVENLXSA-N
CSID:2340707, http://www.chemspider.com/Chemical-Structure.2340707.html (accessed 08:16, Mar 29, 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) = 3.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 471.90 (Adapted Stein & Brown method) Melting Pt (deg C): 199.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.93E-011 (Modified Grain method) Subcooled liquid VP: 1.33E-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): 24.31 log Kow used: 3.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.4562 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Ethers Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.49E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.703E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.38 (KowWin est) Log Kaw used: -9.460 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.840 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0681 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8632 (months ) Biowin4 (Primary Survey Model) : 2.9068 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1133 Biowin6 (MITI Non-Linear Model): 0.0156 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7989 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): 1.77E-007 Pa (1.33E-009 mm Hg) Log Koa (Koawin est ): 12.840 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 16.9 Octanol/air (Koa) model: 1.7 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 0.993 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 150.8544 E-12 cm3/molecule-sec Half-Life = 0.071 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.851 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 125.999992 E-17 cm3/molecule-sec Half-Life = 0.009 Days (at 7E11 mol/cm3) Half-Life = 13.097 Min Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 43.22 Log Koc: 1.636 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 = 1.905 (BCF = 80.39) log Kow used: 3.38 (estimated) Volatilization from Water: Henry LC: 8.49E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.298E+008 hours (5.41E+006 days) Half-Life from Model Lake : 1.416E+009 hours (5.901E+007 days) Removal In Wastewater Treatment: Total removal: 10.58 percent Total biodegradation: 0.16 percent Total sludge adsorption: 10.41 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 0.005 0.193 1000 Water 14 1.44e+003 1000 Soil 85.1 2.88e+003 1000 Sediment 0.892 1.3e+004 0 Persistence Time: 1.69e+003 hr
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