Try beta.chemspider
1-(2,4-Dibromophenyl)-3-(1H-indol-6-ylamino)-2,5-pyrrolidinedione
c1cc(cc2c1cc[nH]2)NC3CC(=O)N(C3=O)c4ccc(cc4Br)Br
InChI=1S/C18H13Br2N3O2/c19-11-2-4-16(13(20)7-11)23-17(24)9-15(18(23)25)22-12-3-1-10-5-6-21-14(10)8-12/h1-8,15,21-22H,9H2
DHLKOXDPVVPVKQ-UHFFFAOYSA-N
CSID:12882247, http://www.chemspider.com/Chemical-Structure.12882247.html (accessed 16:16, May 4, 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) = 2.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 632.26 (Adapted Stein & Brown method) Melting Pt (deg C): 274.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.88E-014 (Modified Grain method) Subcooled liquid VP: 1.05E-011 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): 5.101 log Kow used: 2.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.61918 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.86E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.246E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.79 (KowWin est) Log Kaw used: -12.802 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.592 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0726 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7688 (months ) Biowin4 (Primary Survey Model) : 2.7642 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3919 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2857 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): 1.4E-009 Pa (1.05E-011 mm Hg) Log Koa (Koawin est ): 15.592 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.14E+003 Octanol/air (Koa) model: 959 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 236.5431 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.543 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 3.116E+004 Log Koc: 4.494 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 = 1.448 (BCF = 28.06) log Kow used: 2.79 (estimated) Volatilization from Water: Henry LC: 3.86E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.264E+011 hours (1.36E+010 days) Half-Life from Model Lake : 3.561E+012 hours (1.484E+011 days) Removal In Wastewater Treatment: Total removal: 4.25 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.14 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 0.00304 1.09 1000 Water 12.4 1.44e+003 1000 Soil 87.4 2.88e+003 1000 Sediment 0.193 1.3e+004 0 Persistence Time: 2.41e+003 hr
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