Try beta.chemspider
- 4 of 4 defined stereocentres
(1S,5S,6S,9S)-9,11,11-Trimethyl-2-methylenetricyclo[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(=C)C(=O)C3
InChI=1S/C15H22O/c1-9-5-6-11-12-7-13(16)10(2)15(9,12)8-14(11,3)4/h9,11-12H,2,5-8H2,1,3-4H3/t9-,11-,12-,15+/m0/s1
JDGYVUJBJYXKSX-AVNXNWIJSA-N
CSID:8641394, http://www.chemspider.com/Chemical-Structure.8641394.html (accessed 17:37, Apr 27, 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) = 4.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 287.01 (Adapted Stein & Brown method) Melting Pt (deg C): 78.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00212 (Modified Grain method) Subcooled liquid VP: 0.00689 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): 11.97 log Kow used: 4.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.67266 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 : 5.97E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.088E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.06 (KowWin est) Log Kaw used: -2.612 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.672 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2826 Biowin2 (Non-Linear Model) : 0.0181 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2699 (weeks-months) Biowin4 (Primary Survey Model) : 3.2036 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4454 Biowin6 (MITI Non-Linear Model): 0.1865 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9717 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): 0.919 Pa (0.00689 mm Hg) Log Koa (Koawin est ): 6.672 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.27E-006 Octanol/air (Koa) model: 1.15E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000118 Mackay model : 0.000261 Octanol/air (Koa) model: 9.23E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 60.9777 E-12 cm3/molecule-sec Half-Life = 0.175 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.105 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.00019 (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 = 2.427 (BCF = 267) log Kow used: 4.06 (estimated) Volatilization from Water: Henry LC: 5.97E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 16 hours Half-Life from Model Lake : 298.4 hours (12.43 days) Removal In Wastewater Treatment: Total removal: 34.55 percent Total biodegradation: 0.34 percent Total sludge adsorption: 32.17 percent Total to Air: 2.05 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.217 4.1 1000 Water 14.1 900 1000 Soil 81.9 1.8e+003 1000 Sediment 3.82 8.1e+003 0 Persistence Time: 1.04e+003 hr
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