Try beta.chemspider
3-[(1,3-Benzodioxol-5-ylmethyl)amino]-1-(4-bromophenyl)-2,5-pyrrolidinedione
c1cc(ccc1N2C(=O)CC(C2=O)NCc3ccc4c(c3)OCO4)Br
InChI=1S/C18H15BrN2O4/c19-12-2-4-13(5-3-12)21-17(22)8-14(18(21)23)20-9-11-1-6-15-16(7-11)25-10-24-15/h1-7,14,20H,8-10H2
ZBHFUACXZWCEKR-UHFFFAOYSA-N
CSID:2130348, http://www.chemspider.com/Chemical-Structure.2130348.html (accessed 01:40, Jul 6, 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) = 0.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 572.37 (Adapted Stein & Brown method) Melting Pt (deg C): 246.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.53E-012 (Modified Grain method) Subcooled liquid VP: 3.86E-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): 663.1 log Kow used: 0.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4779.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Imides Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.52E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.224E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.75 (KowWin est) Log Kaw used: -9.842 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.592 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0957 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1792 (months ) Biowin4 (Primary Survey Model) : 3.1363 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1317 Biowin6 (MITI Non-Linear Model): 0.0011 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2780 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): 5.15E-008 Pa (3.86E-010 mm Hg) Log Koa (Koawin est ): 10.592 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 58.3 Octanol/air (Koa) model: 0.00959 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.434 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 384.5436 E-12 cm3/molecule-sec Half-Life = 0.028 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 20.027 Min Ozone Reaction: OVERALL Ozone Rate Constant = 9.639999 E-17 cm3/molecule-sec Half-Life = 0.119 Days (at 7E11 mol/cm3) Half-Life = 2.853 Hrs Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 46.91 Log Koc: 1.671 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 = 0.500 (BCF = 3.162) log Kow used: 0.75 (estimated) Volatilization from Water: Henry LC: 3.52E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.34E+008 hours (1.392E+007 days) Half-Life from Model Lake : 3.644E+009 hours (1.518E+008 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 0.0272 0.541 1000 Water 51.1 1.44e+003 1000 Soil 48.8 2.88e+003 1000 Sediment 0.105 1.3e+004 0 Persistence Time: 816 hr
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