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3-(2-Bromo-4,5-dimethoxybenzyl)-1,3-diazaspiro[4.6]undecane-2,4-dione
COC1=C(C=C(C(=C1)CN2C(=O)C3(CCCCCC3)NC2=O)Br)OC
InChI=1S/C18H23BrN2O4/c1-24-14-9-12(13(19)10-15(14)25-2)11-21-16(22)18(20-17(21)23)7-5-3-4-6-8-18/h9-10H,3-8,11H2,1-2H3,(H,20,23)
WYXJUFBWYOLOSY-UHFFFAOYSA-N
CSID:7236122, http://www.chemspider.com/Chemical-Structure.7236122.html (accessed 01:01, Jun 16, 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) = 4.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 562.78 (Adapted Stein & Brown method) Melting Pt (deg C): 241.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.06E-012 (Modified Grain method) Subcooled liquid VP: 6.83E-010 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): 0.9353 log Kow used: 4.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.044361 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.36E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.771E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.03 (KowWin est) Log Kaw used: -10.417 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.447 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5213 Biowin2 (Non-Linear Model) : 0.1498 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8259 (months ) Biowin4 (Primary Survey Model) : 3.1016 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1933 Biowin6 (MITI Non-Linear Model): 0.0381 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2195 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): 9.11E-008 Pa (6.83E-010 mm Hg) Log Koa (Koawin est ): 14.447 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 32.9 Octanol/air (Koa) model: 68.7 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 36.3675 E-12 cm3/molecule-sec Half-Life = 0.294 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.529 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5466 Log Koc: 3.738 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 = 2.406 (BCF = 254.7) log Kow used: 4.03 (estimated) Volatilization from Water: Henry LC: 9.36E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.269E+009 hours (5.286E+007 days) Half-Life from Model Lake : 1.384E+010 hours (5.766E+008 days) Removal In Wastewater Treatment: Total removal: 31.45 percent Total biodegradation: 0.33 percent Total sludge adsorption: 31.12 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 0.00854 7.06 1000 Water 8.68 1.44e+003 1000 Soil 88.5 2.88e+003 1000 Sediment 2.8 1.3e+004 0 Persistence Time: 2.83e+003 hr
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