Try beta.chemspider
- 3 of 3 defined stereocentres
(6S,8R,9R)-8-Bromo-9-chloro-5,5,9-trimethyl-1-methylenespiro[5.5]undec-3-en-2-one
C=C2C(=O)/C=C\[C@@](C)(C)[C@]12CC[C@@](C)(Cl)[C@H](Br)C1
InChI=1S/C15H20BrClO/c1-10-11(18)5-6-13(2,3)15(10)8-7-14(4,17)12(16)9-15/h5-6,12H,1,7-9H2,2-4H3/t12-,14-,15-/m1/s1
GETTWDHSAIILPA-BPLDGKMQSA-N
CSID:10476738, http://www.chemspider.com/Chemical-Structure.10476738.html (accessed 18:26, Jun 17, 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) = 5.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 347.99 (Adapted Stein & Brown method) Melting Pt (deg C): 127.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.41E-005 (Modified Grain method) Subcooled liquid VP: 0.000147 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): 0.1273 log Kow used: 5.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.17166 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 : 2.58E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.834E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.62 (KowWin est) Log Kaw used: -3.977 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.597 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1129 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6631 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8214 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2414 Biowin6 (MITI Non-Linear Model): 0.0042 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0675 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): 0.0196 Pa (0.000147 mm Hg) Log Koa (Koawin est ): 9.597 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000153 Octanol/air (Koa) model: 0.000971 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0055 Mackay model : 0.0121 Octanol/air (Koa) model: 0.072 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 33.4990 E-12 cm3/molecule-sec Half-Life = 0.319 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.832 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.350000 E-17 cm3/molecule-sec Half-Life = 3.274 Days (at 7E11 mol/cm3) Half-Life = 78.583 Hrs Fraction sorbed to airborne particulates (phi): 0.0088 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4956 Log Koc: 3.695 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 = 3.625 (BCF = 4222) log Kow used: 5.62 (estimated) Volatilization from Water: Henry LC: 2.58E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 415.1 hours (17.3 days) Half-Life from Model Lake : 4682 hours (195.1 days) Removal In Wastewater Treatment: Total removal: 89.62 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.86 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0403 6.98 1000 Water 2.43 4.32e+003 1000 Soil 55.6 8.64e+003 1000 Sediment 41.9 3.89e+004 0 Persistence Time: 7.53e+003 hr
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