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1-Nitrosobenzo[pqr]tetraphene
c1ccc2c(c1)cc3ccc4ccc(c5c4c3c2cc5)N=O
InChI=1S/C20H11NO/c22-21-18-10-7-12-5-6-14-11-13-3-1-2-4-15(13)16-8-9-17(18)19(12)20(14)16/h1-11H
WIAULBKJEJHCOJ-UHFFFAOYSA-N
CSID:132756, http://www.chemspider.com/Chemical-Structure.132756.html (accessed 04:37, Jun 1, 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) = 5.98 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 458.63 (Adapted Stein & Brown method) Melting Pt (deg C): 193.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.13E-009 (Modified Grain method) Subcooled liquid VP: 3E-007 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): 0.009573 log Kow used: 5.98 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00048351 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.48E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.984E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.98 (KowWin est) Log Kaw used: -6.460 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.440 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0437 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7782 (months ) Biowin4 (Primary Survey Model) : 2.7396 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0344 Biowin6 (MITI Non-Linear Model): 0.0137 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2136 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): 4E-005 Pa (3E-007 mm Hg) Log Koa (Koawin est ): 12.440 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.075 Octanol/air (Koa) model: 0.676 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.73 Mackay model : 0.857 Octanol/air (Koa) model: 0.982 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 200.0000 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.642 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.794 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.513E+006 Log Koc: 6.400 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 = 3.904 (BCF = 8015) log Kow used: 5.98 (estimated) Volatilization from Water: Henry LC: 8.48E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.158E+005 hours (4825 days) Half-Life from Model Lake : 1.263E+006 hours (5.264E+004 days) Removal In Wastewater Treatment: Total removal: 92.07 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.30 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 0.0134 1.28 1000 Water 2.99 1.44e+003 1000 Soil 39.6 2.88e+003 1000 Sediment 57.4 1.3e+004 0 Persistence Time: 3.91e+003 hr
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