Try beta.chemspider
(4-Bromophenyl)[5-nitro-2-(1-pyrrolidinyl)phenyl]methanone
c1cc(ccc1C(=O)c2cc(ccc2N3CCCC3)[N+](=O)[O-])Br
InChI=1S/C17H15BrN2O3/c18-13-5-3-12(4-6-13)17(21)15-11-14(20(22)23)7-8-16(15)19-9-1-2-10-19/h3-8,11H,1-2,9-10H2
PRUSCSDOVWQPSU-UHFFFAOYSA-N
CSID:2199977, http://www.chemspider.com/Chemical-Structure.2199977.html (accessed 00:17, 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) = 5.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 458.74 (Adapted Stein & Brown method) Melting Pt (deg C): 193.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.09E-009 (Modified Grain method) Subcooled liquid VP: 2.98E-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): 0.02333 log Kow used: 5.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.7924 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.77E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.077E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.72 (KowWin est) Log Kaw used: -8.812 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.532 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0449 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7871 (months ) Biowin4 (Primary Survey Model) : 2.7343 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2556 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9928 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): 3.97E-005 Pa (2.98E-007 mm Hg) Log Koa (Koawin est ): 14.532 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0755 Octanol/air (Koa) model: 83.6 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.732 Mackay model : 0.858 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 33.3002 E-12 cm3/molecule-sec Half-Life = 0.321 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.854 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.795 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3969 Log Koc: 3.599 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 = 2.861 (BCF = 725.5) log Kow used: 5.72 (estimated) Volatilization from Water: Henry LC: 3.77E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.008E+007 hours (1.253E+006 days) Half-Life from Model Lake : 3.282E+008 hours (1.367E+007 days) Removal In Wastewater Treatment: Total removal: 90.50 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.74 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 0.000522 7.71 1000 Water 3.22 1.44e+003 1000 Soil 55.7 2.88e+003 1000 Sediment 41.1 1.3e+004 0 Persistence Time: 4.71e+003 hr
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