6-Nitrophenanthro[3,4-d][1,3]dioxole-5-carboxylic acid
c1ccc2c(c1)cc(c3c2c4c(cc3C(=O)O)OCO4)[N+](=O)[O-]
InChI=1S/C16H9NO6/c18-16(19)10-6-12-15(23-7-22-12)14-9-4-2-1-3-8(9)5-11(13(10)14)17(20)21/h1-6H,7H2,(H,18,19)
MEEXETVZNQYRSP-UHFFFAOYSA-N
CSID:97250, http://www.chemspider.com/Chemical-Structure.97250.html (accessed 08:54, Nov 29, 2023)
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) = 4.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 512.82 (Adapted Stein & Brown method) Melting Pt (deg C): 218.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.12E-010 (Modified Grain method) Subcooled liquid VP: 1.3E-008 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): 0.1039 log Kow used: 4.11 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.039115 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 : 4.74E-015 atm-m3/mole Group Method: 2.39E-011 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.415E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.11 (KowWin est) Log Kaw used: -12.713 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.823 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7350 Biowin2 (Non-Linear Model) : 0.9525 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3134 (weeks-months) Biowin4 (Primary Survey Model) : 3.4523 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4350 Biowin6 (MITI Non-Linear Model): 0.0565 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5510 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): 1.73E-006 Pa (1.3E-008 mm Hg) Log Koa (Koawin est ): 16.823 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.73 Octanol/air (Koa) model: 1.63E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.984 Mackay model : 0.993 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 6.8268 E-12 cm3/molecule-sec Half-Life = 1.567 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 18.801 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 697.1 Log Koc: 2.843 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: 4.11 (estimated) Volatilization from Water: Henry LC: 2.39E-011 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 4.322E+007 hours (1.801E+006 days) Half-Life from Model Lake : 4.715E+008 hours (1.964E+007 days) Removal In Wastewater Treatment: Total removal: 35.33 percent Total biodegradation: 0.36 percent Total sludge adsorption: 34.97 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 0.0162 37.6 1000 Water 10.9 900 1000 Soil 85.8 1.8e+003 1000 Sediment 3.32 8.1e+003 0 Persistence Time: 1.88e+003 hr
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