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8-Bromo-2-phenylcyclohepta[b]pyrrole
c1ccc(cc1)c2cc-3ccccc(c3n2)Br
InChI=1S/C15H10BrN/c16-13-9-5-4-8-12-10-14(17-15(12)13)11-6-2-1-3-7-11/h1-10H
QNMUGGOJOCUOBL-UHFFFAOYSA-N
CSID:327363, http://www.chemspider.com/Chemical-Structure.327363.html (accessed 19:05, Jul 7, 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) = 6.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 366.14 (Adapted Stein & Brown method) Melting Pt (deg C): 131.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.61E-006 (Modified Grain method) Subcooled liquid VP: 5.45E-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): 0.09658 log Kow used: 6.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.12456 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.14E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.785E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.08 (KowWin est) Log Kaw used: -2.771 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.851 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6942 Biowin2 (Non-Linear Model) : 0.0248 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6222 (weeks-months) Biowin4 (Primary Survey Model) : 3.4780 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0356 Biowin6 (MITI Non-Linear Model): 0.0041 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5686 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): 0.00727 Pa (5.45E-005 mm Hg) Log Koa (Koawin est ): 8.851 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000413 Octanol/air (Koa) model: 0.000174 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0147 Mackay model : 0.032 Octanol/air (Koa) model: 0.0137 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 176.4232 E-12 cm3/molecule-sec Half-Life = 0.061 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.728 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 9.833401 E-17 cm3/molecule-sec Half-Life = 0.117 Days (at 7E11 mol/cm3) Half-Life = 2.797 Hrs Fraction sorbed to airborne particulates (phi): 0.0233 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.147E+005 Log Koc: 5.060 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 = 3.985 (BCF = 9659) log Kow used: 6.08 (estimated) Volatilization from Water: Henry LC: 4.14E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 25.56 hours (1.065 days) Half-Life from Model Lake : 420.2 hours (17.51 days) Removal In Wastewater Treatment: Total removal: 92.47 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.67 percent Total to Air: 0.04 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0197 0.957 1000 Water 3.71 900 1000 Soil 35.6 1.8e+003 1000 Sediment 60.7 8.1e+003 0 Persistence Time: 2.43e+003 hr
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