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4-Amino-N'-[(4-methoxy-3-nitrobenzyl)oxy]-1,2,5-oxadiazole-3-carboximidamide
COc1ccc(cc1[N+](=O)[O-])CON=C(c2c(non2)N)N
InChI=1S/C11H12N6O5/c1-20-8-3-2-6(4-7(8)17(18)19)5-21-15-10(12)9-11(13)16-22-14-9/h2-4H,5H2,1H3,(H2,12,15)(H2,13,16)
TXNHGSFPLMPWQW-UHFFFAOYSA-N
CSID:1422166, http://www.chemspider.com/Chemical-Structure.1422166.html (accessed 06:27, Jun 15, 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) = 1.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 462.94 (Adapted Stein & Brown method) Melting Pt (deg C): 195.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.79E-009 (Modified Grain method) Subcooled liquid VP: 2.34E-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): 415.5 log Kow used: 1.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 46158 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Aromatic Amines Benzyl Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.75E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.700E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.21 (KowWin est) Log Kaw used: -15.949 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.159 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1939 Biowin2 (Non-Linear Model) : 0.0283 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1553 (months ) Biowin4 (Primary Survey Model) : 3.2634 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3856 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1490 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): 3.12E-005 Pa (2.34E-007 mm Hg) Log Koa (Koawin est ): 17.159 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0962 Octanol/air (Koa) model: 3.54E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.776 Mackay model : 0.885 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 29.2720 E-12 cm3/molecule-sec Half-Life = 0.365 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.385 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.831 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1197 Log Koc: 3.078 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 = 0.231 (BCF = 1.701) log Kow used: 1.21 (estimated) Volatilization from Water: Henry LC: 2.75E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.738E+014 hours (1.558E+013 days) Half-Life from Model Lake : 4.078E+015 hours (1.699E+014 days) Removal In Wastewater Treatment: Total removal: 1.91 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.82 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 1.64e-010 8.77 1000 Water 40.2 1.44e+003 1000 Soil 59.7 2.88e+003 1000 Sediment 0.091 1.3e+004 0 Persistence Time: 1.35e+003 hr
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