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1-(5-Bromo-7-nitro-2,3-dihydro-1H-indol-1-yl)ethanone
CC(=O)N1CCc2c1c(cc(c2)Br)[N+](=O)[O-]
InChI=1S/C10H9BrN2O3/c1-6(14)12-3-2-7-4-8(11)5-9(10(7)12)13(15)16/h4-5H,2-3H2,1H3
RCELVCGNAKOBPO-UHFFFAOYSA-N
CSID:2011202, http://www.chemspider.com/Chemical-Structure.2011202.html (accessed 07:29, 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) = 0.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 380.79 (Adapted Stein & Brown method) Melting Pt (deg C): 154.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.16E-006 (Modified Grain method) Subcooled liquid VP: 2.42E-005 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): 956.8 log Kow used: 0.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15040 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.30E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.548E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.94 (KowWin est) Log Kaw used: -9.275 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.215 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7758 Biowin2 (Non-Linear Model) : 0.0578 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5439 (weeks-months) Biowin4 (Primary Survey Model) : 3.6772 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1396 Biowin6 (MITI Non-Linear Model): 0.0080 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1606 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): 0.00323 Pa (2.42E-005 mm Hg) Log Koa (Koawin est ): 10.215 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00093 Octanol/air (Koa) model: 0.00403 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0325 Mackay model : 0.0692 Octanol/air (Koa) model: 0.244 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 76.4350 E-12 cm3/molecule-sec Half-Life = 0.140 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.679 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.148840 E-17 cm3/molecule-sec Half-Life = 0.998 Days (at 7E11 mol/cm3) Half-Life = 23.941 Hrs Fraction sorbed to airborne particulates (phi): 0.0509 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 555.1 Log Koc: 2.744 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: 0.94 (estimated) Volatilization from Water: Henry LC: 1.3E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.604E+007 hours (3.169E+006 days) Half-Life from Model Lake : 8.296E+008 hours (3.457E+007 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 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 0.000176 2.94 1000 Water 41.3 900 1000 Soil 58.6 1.8e+003 1000 Sediment 0.0861 8.1e+003 0 Persistence Time: 1.04e+003 hr
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