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9-Bromo-10-nitrophenanthrene
c1ccc2c(c1)c3ccccc3c(c2[N+](=O)[O-])Br
InChI=1S/C14H8BrNO2/c15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)16(17)18/h1-8H
XHJCHUVWJCDJPN-UHFFFAOYSA-N
CSID:4339476, http://www.chemspider.com/Chemical-Structure.4339476.html (accessed 02:07, Jul 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) = 5.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 414.68 (Adapted Stein & Brown method) Melting Pt (deg C): 164.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.35E-007 (Modified Grain method) Subcooled liquid VP: 3.65E-006 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): 0.01827 log Kow used: 5.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.11095 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.07E-008 atm-m3/mole Group Method: 8.88E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.937E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.05 (KowWin est) Log Kaw used: -5.482 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.532 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1883 Biowin2 (Non-Linear Model) : 0.0042 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2259 (months ) Biowin4 (Primary Survey Model) : 3.1499 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1418 Biowin6 (MITI Non-Linear Model): 0.0022 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1414 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): 0.000487 Pa (3.65E-006 mm Hg) Log Koa (Koawin est ): 10.532 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00616 Octanol/air (Koa) model: 0.00836 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.182 Mackay model : 0.33 Octanol/air (Koa) model: 0.401 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.5770 E-12 cm3/molecule-sec Half-Life = 18.536 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.256 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.138E+004 Log Koc: 4.617 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 = 3.191 (BCF = 1551) log Kow used: 5.05 (estimated) Volatilization from Water: Henry LC: 8.88E-008 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.146E+004 hours (477.6 days) Half-Life from Model Lake : 1.252E+005 hours (5216 days) Removal In Wastewater Treatment: Total removal: 79.23 percent Total biodegradation: 0.69 percent Total sludge adsorption: 78.54 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 0.253 445 1000 Water 6.5 1.44e+003 1000 Soil 71.1 2.88e+003 1000 Sediment 22.1 1.3e+004 0 Persistence Time: 3.2e+003 hr
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