Try beta.chemspider
- 3 of 3 defined stereocentres
(4R,4aS,6R)-6-Isopropenyl-4,4a-dimethyl-4,4a,5,6,7,8-hexahydro-2(3H)-naphthalenone
C[C@@H]1CC(=O)C=C2[C@]1(C[C@@H](CC2)C(=C)C)C
InChI=1S/C15H22O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,11-12H,1,5-7,9H2,2-4H3/t11-,12-,15+/m1/s1
WTOYNNBCKUYIKC-JMSVASOKSA-N
CSID:1064812, http://www.chemspider.com/Chemical-Structure.1064812.html (accessed 10:00, May 13, 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) = 4.88 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 298.76 (Adapted Stein & Brown method) Melting Pt (deg C): 76.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00123 (Modified Grain method) Subcooled liquid VP: 0.00381 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): 2.375 log Kow used: 4.88 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.6013 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 : 1.41E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.488E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.88 (KowWin est) Log Kaw used: -2.239 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.119 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4665 Biowin2 (Non-Linear Model) : 0.0938 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4821 (weeks-months) Biowin4 (Primary Survey Model) : 3.3571 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3715 Biowin6 (MITI Non-Linear Model): 0.1526 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7505 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): 0.508 Pa (0.00381 mm Hg) Log Koa (Koawin est ): 7.119 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.91E-006 Octanol/air (Koa) model: 3.23E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000213 Mackay model : 0.000472 Octanol/air (Koa) model: 0.000258 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 147.1583 E-12 cm3/molecule-sec Half-Life = 0.073 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.872 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.337500 E-17 cm3/molecule-sec Half-Life = 0.490 Days (at 7E11 mol/cm3) Half-Life = 11.766 Hrs Fraction sorbed to airborne particulates (phi): 0.000343 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2124 Log Koc: 3.327 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 = 3.060 (BCF = 1148) log Kow used: 4.88 (estimated) Volatilization from Water: Henry LC: 0.000141 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.643 hours Half-Life from Model Lake : 207.3 hours (8.637 days) Removal In Wastewater Treatment: Total removal: 74.24 percent Total biodegradation: 0.64 percent Total sludge adsorption: 72.10 percent Total to Air: 1.51 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0787 1.52 1000 Water 9.93 900 1000 Soil 72.5 1.8e+003 1000 Sediment 17.5 8.1e+003 0 Persistence Time: 1.19e+003 hr
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