Try beta.chemspider
Diethyl 2,6-dibromospiro[3.3]heptane-2,6-dicarboxylate
CCOC(=O)C1(CC2(C1)CC(C2)(C(=O)OCC)Br)Br
InChI=1S/C13H18Br2O4/c1-3-18-9(16)12(14)5-11(6-12)7-13(15,8-11)10(17)19-4-2/h3-8H2,1-2H3
XAMKLIDFYSWIFP-UHFFFAOYSA-N
CSID:279604, http://www.chemspider.com/Chemical-Structure.279604.html (accessed 23:23, Jul 1, 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) = 3.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 347.29 (Adapted Stein & Brown method) Melting Pt (deg C): 105.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.52E-005 (Modified Grain method) Subcooled liquid VP: 0.000153 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): 1.277 log Kow used: 3.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12.333 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.04E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.034E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.97 (KowWin est) Log Kaw used: -6.371 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.341 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2623 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0214 (months ) Biowin4 (Primary Survey Model) : 3.3417 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7902 Biowin6 (MITI Non-Linear Model): 0.1047 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3080 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): 0.0204 Pa (0.000153 mm Hg) Log Koa (Koawin est ): 10.341 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000147 Octanol/air (Koa) model: 0.00538 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00528 Mackay model : 0.0116 Octanol/air (Koa) model: 0.301 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 3.4892 E-12 cm3/molecule-sec Half-Life = 3.065 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 36.785 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00846 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 478.7 Log Koc: 2.680 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.268E-001 L/mol-sec Kb Half-Life at pH 8: 35.371 days Kb Half-Life at pH 7: 353.714 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.358 (BCF = 228) log Kow used: 3.97 (estimated) Volatilization from Water: Henry LC: 1.04E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.123E+005 hours (4680 days) Half-Life from Model Lake : 1.226E+006 hours (5.106E+004 days) Removal In Wastewater Treatment: Total removal: 28.71 percent Total biodegradation: 0.31 percent Total sludge adsorption: 28.40 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 0.0459 73.6 1000 Water 8.75 1.44e+003 1000 Soil 88.8 2.88e+003 1000 Sediment 2.44 1.3e+004 0 Persistence Time: 2.83e+003 hr
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