Try beta.chemspider
8-Methoxy-6-nitrophenanthro[3,4-d][1,3]dioxole-5-carboxylic acid
COc1cccc2c1cc(c3c2c4c(cc3C(=O)O)OCO4)[N+](=O)[O-]
InChI=1S/C17H11NO7/c1-23-12-4-2-3-8-9(12)5-11(18(21)22)14-10(17(19)20)6-13-16(15(8)14)25-7-24-13/h2-6H,7H2,1H3,(H,19,20)
BBFQZRXNYIEMAW-UHFFFAOYSA-N
CSID:2149, http://www.chemspider.com/Chemical-Structure.2149.html (accessed 16:38, Jul 27, 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) = 4.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 536.47 (Adapted Stein & Brown method) Melting Pt (deg C): 229.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.05E-011 (Modified Grain method) Subcooled liquid VP: 3.24E-009 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): 0.05875 log Kow used: 4.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.020181 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.80E-016 atm-m3/mole Group Method: 1.94E-011 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.567E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.19 (KowWin est) Log Kaw used: -13.941 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.131 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8526 Biowin2 (Non-Linear Model) : 0.9920 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1889 (months ) Biowin4 (Primary Survey Model) : 3.4861 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5331 Biowin6 (MITI Non-Linear Model): 0.0787 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7449 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): 4.32E-007 Pa (3.24E-009 mm Hg) Log Koa (Koawin est ): 18.131 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.94 Octanol/air (Koa) model: 3.32E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 16.2596 E-12 cm3/molecule-sec Half-Life = 0.658 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.894 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2227 Log Koc: 3.348 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: 4.19 (estimated) Volatilization from Water: Henry LC: 1.94E-011 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 5.575E+007 hours (2.323E+006 days) Half-Life from Model Lake : 6.082E+008 hours (2.534E+007 days) Removal In Wastewater Treatment: Total removal: 39.41 percent Total biodegradation: 0.39 percent Total sludge adsorption: 39.02 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 0.0309 15.8 1000 Water 8.63 1.44e+003 1000 Soil 87.2 2.88e+003 1000 Sediment 4.1 1.3e+004 0 Persistence Time: 2.8e+003 hr
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