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3-Nitrobenzo[k]tetraphene
c1ccc2c(c1)ccc3c2cc4ccc5cc(ccc5c4c3)[N+](=O)[O-]
InChI=1S/C22H13NO2/c24-23(25)18-9-10-20-15(11-18)7-8-17-12-21-16(13-22(17)20)6-5-14-3-1-2-4-19(14)21/h1-13H
PJRCZCIGJNIRQK-UHFFFAOYSA-N
CSID:136144, http://www.chemspider.com/Chemical-Structure.136144.html (accessed 10:50, 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) = 4.31 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 684.97 (Adapted Stein & Brown method) Melting Pt (deg C): 299.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.52E-019 (Modified Grain method) Subcooled liquid VP: 2.87E-016 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): 0.1417 log Kow used: 4.31 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00075791 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.34E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.590E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.31 (KowWin est) Log Kaw used: -16.661 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.971 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0642 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6830 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6775 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1553 Biowin6 (MITI Non-Linear Model): 0.0066 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8422 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): 3.83E-014 Pa (2.87E-016 mm Hg) Log Koa (Koawin est ): 20.971 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.84E+007 Octanol/air (Koa) model: 2.3E+008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 10.6898 E-12 cm3/molecule-sec Half-Life = 1.001 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 12.007 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.295E+007 Log Koc: 7.112 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 = 2.622 (BCF = 418.8) log Kow used: 4.31 (estimated) Volatilization from Water: Henry LC: 5.34E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.975E+015 hours (8.228E+013 days) Half-Life from Model Lake : 2.154E+016 hours (8.976E+014 days) Removal In Wastewater Treatment: Total removal: 45.81 percent Total biodegradation: 0.44 percent Total sludge adsorption: 45.36 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 0.00561 24 1000 Water 3.83 4.32e+003 1000 Soil 92.5 8.64e+003 1000 Sediment 3.65 3.89e+004 0 Persistence Time: 8.18e+003 hr
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