Try beta.chemspider
- 2 of 2 defined stereocentres
(4aS,9aR)-5,8-Dihydroxy-7-isopropyl-6-methoxy-1,1,4a-trimethyl-1,2,3,4,4a,9a-hexahydro-9H-fluoren-9-one
CC(C)C1=C(C2=C(C(=C1OC)O)[C@]3(CCCC([C@H]3C2=O)(C)C)C)O
InChI=1S/C20H28O4/c1-10(2)11-14(21)12-13(16(23)17(11)24-6)20(5)9-7-8-19(3,4)18(20)15(12)22/h10,18,21,23H,7-9H2,1-6H3/t18-,20-/m1/s1
PZLPUCMOBKVMOI-UYAOXDASSA-N
CSID:9863276, http://www.chemspider.com/Chemical-Structure.9863276.html (accessed 09:51, Apr 23, 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) = 5.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 445.80 (Adapted Stein & Brown method) Melting Pt (deg C): 187.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.38E-010 (Modified Grain method) Subcooled liquid VP: 2.18E-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): 0.07319 log Kow used: 5.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 16.649 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Quinone/Hydroquinone Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.40E-011 atm-m3/mole Group Method: 6.58E-014 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.618E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.89 (KowWin est) Log Kaw used: -9.008 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.898 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6464 Biowin2 (Non-Linear Model) : 0.2751 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9976 (months ) Biowin4 (Primary Survey Model) : 3.1270 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3641 Biowin6 (MITI Non-Linear Model): 0.1014 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7642 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): 2.91E-006 Pa (2.18E-008 mm Hg) Log Koa (Koawin est ): 14.898 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.03 Octanol/air (Koa) model: 194 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.974 Mackay model : 0.988 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 209.5340 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.613 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.981 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.183E+004 Log Koc: 4.622 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 = 2.548 (BCF = 353.2) log Kow used: 5.89 (estimated) Volatilization from Water: Henry LC: 2.4E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.448E+007 hours (1.853E+006 days) Half-Life from Model Lake : 4.852E+008 hours (2.022E+007 days) Removal In Wastewater Treatment: Total removal: 91.62 percent Total biodegradation: 0.77 percent Total sludge adsorption: 90.86 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 0.00276 1.23 1000 Water 2.81 1.44e+003 1000 Soil 49.9 2.88e+003 1000 Sediment 47.3 1.3e+004 0 Persistence Time: 4.71e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight