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- 2 of 11 defined stereocentres
Di(adamantan-1-yl)[(1S,5S)-bicyclo[3.2.1]oct-1-yl]methanol
OC([C@]12CC[C@H](CCC1)C2)(C35CC4CC(C3)CC(C4)C5)C68CC7CC(CC(C6)C7)C8
InChI=1S/C29H44O/c30-29(26-4-1-2-19(12-26)3-5-26,27-13-20-6-21(14-27)8-22(7-20)15-27)28-16-23-9-24(17-28)11-25(10-23)18-28/h19-25,30H,1-18H2/t19-,20?,21?,22?,23?,24?,25?,26-,27?,28?,29?/m0/s1
OZDPIPPPTOIOKJ-GKGLIZOQSA-N
CSID:8154429, http://www.chemspider.com/Chemical-Structure.8154429.html (accessed 18:57, May 16, 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) = 9.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 456.49 (Adapted Stein & Brown method) Melting Pt (deg C): 192.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.82E-011 (Modified Grain method) Subcooled liquid VP: 3.89E-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): 6.118e-005 log Kow used: 9.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.1459e-005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.07E-005 atm-m3/mole Group Method: 1.12E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.994E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.55 (KowWin est) Log Kaw used: -3.359 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.909 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1827 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4476 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6444 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2090 Biowin6 (MITI Non-Linear Model): 0.0131 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3849 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): 5.19E-007 Pa (3.89E-009 mm Hg) Log Koa (Koawin est ): 12.909 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.78 Octanol/air (Koa) model: 1.99 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 0.994 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 48.0197 E-12 cm3/molecule-sec Half-Life = 0.223 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.673 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.557E+006 Log Koc: 6.817 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 = 1.317 (BCF = 20.73) log Kow used: 9.55 (estimated) Volatilization from Water: Henry LC: 1.12E-008 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.057E+005 hours (4403 days) Half-Life from Model Lake : 1.153E+006 hours (4.804E+004 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.26 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 0.0172 5.34 1000 Water 0.713 4.32e+003 1000 Soil 42.3 8.64e+003 1000 Sediment 57 3.89e+004 0 Persistence Time: 1.14e+004 hr
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