Try beta.chemspider
9-(3,4-Dichlorophenoxy)-3-methyl-3-azaspiro[5.5]undecane
CN1CCC2(CCC(CC2)Oc3ccc(c(c3)Cl)Cl)CC1
InChI=1S/C17H23Cl2NO/c1-20-10-8-17(9-11-20)6-4-13(5-7-17)21-14-2-3-15(18)16(19)12-14/h2-3,12-13H,4-11H2,1H3
PAQBMCBVPDCZEX-UHFFFAOYSA-N
CSID:13136898, http://www.chemspider.com/Chemical-Structure.13136898.html (accessed 02:03, May 3, 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) = 6.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 380.29 (Adapted Stein & Brown method) Melting Pt (deg C): 137.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.82E-006 (Modified Grain method) Subcooled liquid VP: 2.49E-005 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): 0.5381 log Kow used: 6.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.7818 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.63E-007 atm-m3/mole Group Method: 3.88E-007 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.461E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.09 (KowWin est) Log Kaw used: -5.176 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.266 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0309 Biowin2 (Non-Linear Model) : 0.0006 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5355 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6791 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1212 Biowin6 (MITI Non-Linear Model): 0.0126 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.4860 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): 0.00332 Pa (2.49E-005 mm Hg) Log Koa (Koawin est ): 11.266 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000904 Octanol/air (Koa) model: 0.0453 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0316 Mackay model : 0.0674 Octanol/air (Koa) model: 0.784 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 119.4315 E-12 cm3/molecule-sec Half-Life = 0.090 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.075 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0495 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.076E+004 Log Koc: 4.958 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 = 3.988 (BCF = 9729) log Kow used: 6.09 (estimated) Volatilization from Water: Henry LC: 3.88E-007 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2736 hours (114 days) Half-Life from Model Lake : 3E+004 hours (1250 days) Removal In Wastewater Treatment: Total removal: 92.50 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.73 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 0.0107 2.15 1000 Water 1.45 4.32e+003 1000 Soil 46.3 8.64e+003 1000 Sediment 52.2 3.89e+004 0 Persistence Time: 9.14e+003 hr
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