Try beta.chemspider
N-(2,5-Dimethylphenyl)-7-(4-morpholinyl)-4-nitro-2,1,3-benzoxadiazol-5-amine
Cc1ccc(c(c1)Nc2cc(c3c(c2[N+](=O)[O-])non3)N4CCOCC4)C
InChI=1S/C18H19N5O4/c1-11-3-4-12(2)13(9-11)19-14-10-15(22-5-7-26-8-6-22)16-17(21-27-20-16)18(14)23(24)25/h3-4,9-10,19H,5-8H2,1-2H3
HDCXAFQXJBNKIO-UHFFFAOYSA-N
CSID:2177798, http://www.chemspider.com/Chemical-Structure.2177798.html (accessed 00:03, Jul 2, 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) = 5.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 516.08 (Adapted Stein & Brown method) Melting Pt (deg C): 220.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.83E-011 (Modified Grain method) Subcooled liquid VP: 1.07E-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): 0.1471 log Kow used: 5.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 76.855 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.12E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.917E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.28 (KowWin est) Log Kaw used: -11.774 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.054 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4104 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6652 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6632 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6207 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5932 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): 1.43E-006 Pa (1.07E-008 mm Hg) Log Koa (Koawin est ): 17.054 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.1 Octanol/air (Koa) model: 2.78E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.987 Mackay model : 0.994 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 390.9054 E-12 cm3/molecule-sec Half-Life = 0.027 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.701 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4693 Log Koc: 3.671 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 = 3.364 (BCF = 2310) log Kow used: 5.28 (estimated) Volatilization from Water: Henry LC: 4.12E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.731E+010 hours (1.138E+009 days) Half-Life from Model Lake : 2.979E+011 hours (1.241E+010 days) Removal In Wastewater Treatment: Total removal: 84.79 percent Total biodegradation: 0.72 percent Total sludge adsorption: 84.07 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 6.58e-006 0.657 1000 Water 2.39 4.32e+003 1000 Soil 76.4 8.64e+003 1000 Sediment 21.2 3.89e+004 0 Persistence Time: 1.03e+004 hr
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