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N-(2,3-Dimethylphenyl)-7-nitro-2,1,3-benzoxadiazol-4-amine
Cc1cccc(c1C)Nc2ccc(c3c2non3)[N+](=O)[O-]
InChI=1S/C14H12N4O3/c1-8-4-3-5-10(9(8)2)15-11-6-7-12(18(19)20)14-13(11)16-21-17-14/h3-7,15H,1-2H3
JPRUQJWHRKVCRP-UHFFFAOYSA-N
CSID:2179025, http://www.chemspider.com/Chemical-Structure.2179025.html (accessed 18:54, 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) = 5.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 432.84 (Adapted Stein & Brown method) Melting Pt (deg C): 181.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.08E-008 (Modified Grain method) Subcooled liquid VP: 1.31E-006 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): 0.3124 log Kow used: 5.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.6219 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.73E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.688E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.49 (KowWin est) Log Kaw used: -9.150 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.640 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1828 Biowin2 (Non-Linear Model) : 0.0135 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1167 (months ) Biowin4 (Primary Survey Model) : 3.0838 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3549 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8765 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): 0.000175 Pa (1.31E-006 mm Hg) Log Koa (Koawin est ): 14.640 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0172 Octanol/air (Koa) model: 107 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.383 Mackay model : 0.579 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 210.7087 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.609 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.481 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4046 Log Koc: 3.607 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 = 3.525 (BCF = 3347) log Kow used: 5.49 (estimated) Volatilization from Water: Henry LC: 1.73E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.706E+007 hours (2.378E+006 days) Half-Life from Model Lake : 6.225E+008 hours (2.594E+007 days) Removal In Wastewater Treatment: Total removal: 88.15 percent Total biodegradation: 0.74 percent Total sludge adsorption: 87.41 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 0.000101 1.22 1000 Water 4.1 1.44e+003 1000 Soil 61.5 2.88e+003 1000 Sediment 34.4 1.3e+004 0 Persistence Time: 4.26e+003 hr
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