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1-Azido-N-benzyl-9,10-dioxo-9,10-dihydro-2-anthracenecarboxamide
c1ccc(cc1)CNC(=O)c2ccc3c(c2N=[N+]=[N-])C(=O)c4ccccc4C3=O
InChI=1S/C22H14N4O3/c23-26-25-19-17(22(29)24-12-13-6-2-1-3-7-13)11-10-16-18(19)21(28)15-9-5-4-8-14(15)20(16)27/h1-11H,12H2,(H,24,29)
GDDCRFCHKZTWPV-UHFFFAOYSA-N
CSID:3118918, http://www.chemspider.com/Chemical-Structure.3118918.html (accessed 14:51, Jun 16, 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) = -2.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 781.31 (Adapted Stein & Brown method) Melting Pt (deg C): 344.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.46E-019 (Modified Grain method) Subcooled liquid VP: 1.06E-015 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): 327.5 log Kow used: -2.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.020274 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.35E-025 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.789E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.08 (KowWin est) Log Kaw used: -22.467 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.387 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9169 Biowin2 (Non-Linear Model) : 0.7593 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2748 (weeks-months) Biowin4 (Primary Survey Model) : 3.4605 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0409 Biowin6 (MITI Non-Linear Model): 0.0106 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7922 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): 1.41E-013 Pa (1.06E-015 mm Hg) Log Koa (Koawin est ): 20.387 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.12E+007 Octanol/air (Koa) model: 5.98E+007 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 = 15.0488 E-12 cm3/molecule-sec Half-Life = 0.711 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.529 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 : 178.9 Log Koc: 2.253 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: -2.08 (estimated) Volatilization from Water: Henry LC: 8.35E-025 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.373E+021 hours (5.721E+019 days) Half-Life from Model Lake : 1.498E+022 hours (6.241E+020 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 3e-008 17.1 1000 Water 46.5 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0892 8.1e+003 0 Persistence Time: 973 hr
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