Try beta.chemspider
- 4 of 4 defined stereocentres
(2S,3S,6S,10R)-10-Bromo-2-chloro-3,7,11,11-tetramethylspiro[5.5]undec-7-en-3-ol
CC1=CC[C@H]([C@@]([C@@]12C[C@@H]([C@](CC2)(O)C)Cl)(C)C)Br
InChI=1S/C15H24BrClO/c1-10-5-6-11(16)13(2,3)15(10)8-7-14(4,18)12(17)9-15/h5,11-12,18H,6-9H2,1-4H3/t11-,12+,14+,15+/m1/s1
XTJRMMKSWBOFCC-DHMWGJHJSA-N
CSID:10288083, http://www.chemspider.com/Chemical-Structure.10288083.html (accessed 10:06, Apr 25, 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) = 5.98 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 354.38 (Adapted Stein & Brown method) Melting Pt (deg C): 126.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.78E-007 (Modified Grain method) Subcooled liquid VP: 3.91E-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): 0.1922 log Kow used: 5.98 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.4756 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.17E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.687E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.98 (KowWin est) Log Kaw used: -4.320 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.300 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1216 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6767 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8378 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1257 Biowin6 (MITI Non-Linear Model): 0.0017 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6151 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): 0.000521 Pa (3.91E-006 mm Hg) Log Koa (Koawin est ): 10.300 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00575 Octanol/air (Koa) model: 0.0049 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.172 Mackay model : 0.315 Octanol/air (Koa) model: 0.282 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 98.9166 E-12 cm3/molecule-sec Half-Life = 0.108 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.298 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Fraction sorbed to airborne particulates (phi): 0.244 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2685 Log Koc: 3.429 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 = 3.902 (BCF = 7981) log Kow used: 5.98 (estimated) Volatilization from Water: Henry LC: 1.17E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 918.7 hours (38.28 days) Half-Life from Model Lake : 1.018E+004 hours (424 days) Removal In Wastewater Treatment: Total removal: 92.07 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.30 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 0.00808 1.53 1000 Water 1.63 4.32e+003 1000 Soil 47.9 8.64e+003 1000 Sediment 50.4 3.89e+004 0 Persistence Time: 8.78e+003 hr
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