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N,N-Diethyl-7-nitro-2,1,3-benzoxadiazol-4-amine
CCN(CC)c1ccc(c2c1non2)[N+](=O)[O-]
InChI=1S/C10H12N4O3/c1-3-13(4-2)7-5-6-8(14(15)16)10-9(7)11-17-12-10/h5-6H,3-4H2,1-2H3
DNINAOMAGDOEKK-UHFFFAOYSA-N
CSID:2113905, http://www.chemspider.com/Chemical-Structure.2113905.html (accessed 14:48, 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) = 4.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 361.49 (Adapted Stein & Brown method) Melting Pt (deg C): 147.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.97E-006 (Modified Grain method) Subcooled liquid VP: 7.03E-005 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): 6.563 log Kow used: 4.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 629.45 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.04E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.880E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.25 (KowWin est) Log Kaw used: -7.079 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.329 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1248 Biowin2 (Non-Linear Model) : 0.0062 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2527 (weeks-months) Biowin4 (Primary Survey Model) : 3.1105 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1470 Biowin6 (MITI Non-Linear Model): 0.0017 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7509 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): 0.00937 Pa (7.03E-005 mm Hg) Log Koa (Koawin est ): 11.329 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00032 Octanol/air (Koa) model: 0.0524 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0114 Mackay model : 0.025 Octanol/air (Koa) model: 0.807 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 28.1436 E-12 cm3/molecule-sec Half-Life = 0.380 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.561 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0182 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1351 Log Koc: 3.131 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 = 2.575 (BCF = 376) log Kow used: 4.25 (estimated) Volatilization from Water: Henry LC: 2.04E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.411E+005 hours (1.838E+004 days) Half-Life from Model Lake : 4.812E+006 hours (2.005E+005 days) Removal In Wastewater Treatment: Total removal: 42.58 percent Total biodegradation: 0.42 percent Total sludge adsorption: 42.16 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 0.014 9.12 1000 Water 10.8 900 1000 Soil 84.6 1.8e+003 1000 Sediment 4.56 8.1e+003 0 Persistence Time: 1.87e+003 hr
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