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- 2 of 3 defined stereocentres
(2R,10R)-2-Isopropenyl-6,10-dimethylspiro[4.5]dec-6-en-8-one
C[C@@H]1CC(=O)C=C(C12CC[C@H](C2)C(=C)C)C
InChI=1S/C15H22O/c1-10(2)13-5-6-15(9-13)11(3)7-14(16)8-12(15)4/h7,12-13H,1,5-6,8-9H2,2-4H3/t12-,13-,15?/m1/s1
FGCUSSRGQNHZRW-HCYNLOQUSA-N
CSID:161494, http://www.chemspider.com/Chemical-Structure.161494.html (accessed 14:58, May 21, 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) = 5.22 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): 1.212 log Kow used: 5.22 (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]: 2.916E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.22 (KowWin est) Log Kaw used: -2.239 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.459 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 ): 7.459 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.91E-006 Octanol/air (Koa) model: 7.06E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000213 Mackay model : 0.000472 Octanol/air (Koa) model: 0.000565 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 144.8085 E-12 cm3/molecule-sec Half-Life = 0.074 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.886 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 : 2184 Log Koc: 3.339 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 = 3.323 (BCF = 2105) log Kow used: 5.22 (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: 83.81 percent Total biodegradation: 0.71 percent Total sludge adsorption: 82.33 percent Total to Air: 0.78 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0668 1.54 1000 Water 8.08 900 1000 Soil 62.3 1.8e+003 1000 Sediment 29.5 8.1e+003 0 Persistence Time: 1.39e+003 hr
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