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2-Oxo-2-(1,2,5-trimethyl-1H-pyrrol-3-yl)ethyl 3-bromo-1-adamantanecarboxylate
Cc1cc(c(n1C)C)C(=O)COC(=O)C23CC4CC(C2)CC(C4)(C3)Br
InChI=1S/C20H26BrNO3/c1-12-4-16(13(2)22(12)3)17(23)10-25-18(24)19-6-14-5-15(7-19)9-20(21,8-14)11-19/h4,14-15H,5-11H2,1-3H3
RLBZIAOBBRHRQD-UHFFFAOYSA-N
CSID:10916885, http://www.chemspider.com/Chemical-Structure.10916885.html (accessed 09:37, Jun 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) = 5.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 440.68 (Adapted Stein & Brown method) Melting Pt (deg C): 184.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.79E-008 (Modified Grain method) Subcooled liquid VP: 8.37E-007 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): 0.1165 log Kow used: 5.11 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.55045 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.15E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.255E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.11 (KowWin est) Log Kaw used: -7.427 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.537 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4295 Biowin2 (Non-Linear Model) : 0.0027 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8695 (months ) Biowin4 (Primary Survey Model) : 3.0568 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4750 Biowin6 (MITI Non-Linear Model): 0.0324 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2271 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): 0.000112 Pa (8.37E-007 mm Hg) Log Koa (Koawin est ): 12.537 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0269 Octanol/air (Koa) model: 0.845 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.493 Mackay model : 0.683 Octanol/air (Koa) model: 0.985 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 164.8137 E-12 cm3/molecule-sec Half-Life = 0.065 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.779 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.588 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.97E+004 Log Koc: 4.295 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.892E-001 L/mol-sec Kb Half-Life at pH 8: 42.402 days Kb Half-Life at pH 7: 1.161 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.398 (BCF = 250.2) log Kow used: 5.11 (estimated) Volatilization from Water: Henry LC: 9.15E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.293E+006 hours (5.388E+004 days) Half-Life from Model Lake : 1.411E+007 hours (5.877E+005 days) Removal In Wastewater Treatment: Total removal: 80.90 percent Total biodegradation: 0.70 percent Total sludge adsorption: 80.20 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 0.00627 1.56 1000 Water 6.2 1.44e+003 1000 Soil 69.8 2.88e+003 1000 Sediment 24 1.3e+004 0 Persistence Time: 3.27e+003 hr
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