Try beta.chemspider
- Double-bond stereo
- 1 of 1 defined stereocentres
(2E,4R,6E,10E)-4-Hydroxy-2,6,9,9-tetramethyl-2,6,10-cycloundecatrien-1-one
C/C/1=C\CC(/C=C/C(=O)/C(=C/[C@@H](C1)O)/C)(C)C
InChI=1S/C15H22O2/c1-11-5-7-15(3,4)8-6-14(17)12(2)10-13(16)9-11/h5-6,8,10,13,16H,7,9H2,1-4H3/b8-6+,11-5+,12-10+/t13-/m1/s1
NBVYFPSAUFQMAK-XVCAIJIUSA-N
CSID:9485839, http://www.chemspider.com/Chemical-Structure.9485839.html (accessed 20:16, Apr 24, 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) = 3.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 352.41 (Adapted Stein & Brown method) Melting Pt (deg C): 111.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.21E-007 (Modified Grain method) Subcooled liquid VP: 4.45E-006 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): 70.91 log Kow used: 3.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 123.14 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.45E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.700E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.65 (KowWin est) Log Kaw used: -6.579 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.229 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6176 Biowin2 (Non-Linear Model) : 0.2014 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6067 (weeks-months) Biowin4 (Primary Survey Model) : 3.4634 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4398 Biowin6 (MITI Non-Linear Model): 0.1873 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5702 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): 0.000593 Pa (4.45E-006 mm Hg) Log Koa (Koawin est ): 10.229 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00506 Octanol/air (Koa) model: 0.00416 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.154 Mackay model : 0.288 Octanol/air (Koa) model: 0.25 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 139.9909 E-12 cm3/molecule-sec Half-Life = 0.076 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.917 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 50.568748 E-17 cm3/molecule-sec Half-Life = 0.023 Days (at 7E11 mol/cm3) Half-Life = 32.634 Min Fraction sorbed to airborne particulates (phi): 0.221 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 100.8 Log Koc: 2.004 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 = 2.112 (BCF = 129.5) log Kow used: 3.65 (estimated) Volatilization from Water: Henry LC: 6.45E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.39E+005 hours (5790 days) Half-Life from Model Lake : 1.516E+006 hours (6.317E+004 days) Removal In Wastewater Treatment: Total removal: 16.92 percent Total biodegradation: 0.21 percent Total sludge adsorption: 16.70 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 0.0141 0.419 1000 Water 16.2 900 1000 Soil 82.1 1.8e+003 1000 Sediment 1.68 8.1e+003 0 Persistence Time: 1.19e+003 hr
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