- 5 of 5 defined stereocentres
(1S,2R,5S,6S,9S)-2,9,11,11-Tetramethyltricyclo[4.3.2.0~1,5~]undecan-3-one
C[C@H]1CC[C@H]2[C@H]3[C@@]1(CC2(C)C)[C@H](C(=O)C3)C
InChI=1S/C15H24O/c1-9-5-6-11-12-7-13(16)10(2)15(9,12)8-14(11,3)4/h9-12H,5-8H2,1-4H3/t9-,10-,11-,12-,15+/m0/s1
KHINYKJYBNWSSP-IAGXKZSMSA-N
CSID:8528875, http://www.chemspider.com/Chemical-Structure.8528875.html (accessed 07:09, Jun 7, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 286.38 (Adapted Stein & Brown method) Melting Pt (deg C): 74.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00244 (Modified Grain method) Subcooled liquid VP: 0.00711 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): 20.33 log Kow used: 3.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.9129 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.27E-004 atm-m3/mole Group Method: 1.47E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.480E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.78 (KowWin est) Log Kaw used: -2.285 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.065 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2816 Biowin2 (Non-Linear Model) : 0.0176 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2655 (weeks-months) Biowin4 (Primary Survey Model) : 3.2007 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4399 Biowin6 (MITI Non-Linear Model): 0.1547 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8648 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): 0.948 Pa (0.00711 mm Hg) Log Koa (Koawin est ): 6.065 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.16E-006 Octanol/air (Koa) model: 2.85E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000114 Mackay model : 0.000253 Octanol/air (Koa) model: 2.28E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 16.3935 E-12 cm3/molecule-sec Half-Life = 0.652 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.829 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000184 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2028 Log Koc: 3.307 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 = 2.209 (BCF = 162) log Kow used: 3.78 (estimated) Volatilization from Water: Henry LC: 1.47E-005 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 60.64 hours (2.527 days) Half-Life from Model Lake : 786 hours (32.75 days) Removal In Wastewater Treatment: Total removal: 21.69 percent Total biodegradation: 0.25 percent Total sludge adsorption: 20.80 percent Total to Air: 0.64 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.616 15.7 1000 Water 16.6 900 1000 Soil 80.4 1.8e+003 1000 Sediment 2.34 8.1e+003 0 Persistence Time: 1.06e+003 hr
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