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Ethyl 4-[6-(1H-benzotriazol-1-yl)-5-nitro-4-pyrimidinyl]-1-piperazinecarboxylate
CCOC(=O)N1CCN(CC1)c2c(c(ncn2)n3c4ccccc4nn3)[N+](=O)[O-]
InChI=1S/C17H18N8O4/c1-2-29-17(26)23-9-7-22(8-10-23)15-14(25(27)28)16(19-11-18-15)24-13-6-4-3-5-12(13)20-21-24/h3-6,11H,2,7-10H2,1H3
RNCCPFCLSYLIEG-UHFFFAOYSA-N
CSID:12066247, http://www.chemspider.com/Chemical-Structure.12066247.html (accessed 04:00, Apr 30, 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) = 0.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 559.77 (Adapted Stein & Brown method) Melting Pt (deg C): 240.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.81E-012 (Modified Grain method) Subcooled liquid VP: 8.16E-010 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): 323.1 log Kow used: 0.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9594.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzotriazoles Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.98E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.181E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.70 (KowWin est) Log Kaw used: -19.486 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.186 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1271 Biowin2 (Non-Linear Model) : 0.0017 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8477 (months ) Biowin4 (Primary Survey Model) : 3.0702 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6191 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4636 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): 1.09E-007 Pa (8.16E-010 mm Hg) Log Koa (Koawin est ): 20.186 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 27.6 Octanol/air (Koa) model: 3.77E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 46.9744 E-12 cm3/molecule-sec Half-Life = 0.228 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.732 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.672E+004 Log Koc: 4.223 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.578E-015 L/mol-sec Kb Half-Life at pH 8: 8.519E+012 years Kb Half-Life at pH 7: 8.519E+013 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.70 (estimated) Volatilization from Water: Henry LC: 7.98E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.464E+018 hours (6.102E+016 days) Half-Life from Model Lake : 1.598E+019 hours (6.656E+017 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 1.54e-011 5.46 1000 Water 46.1 1.44e+003 1000 Soil 53.8 2.88e+003 1000 Sediment 0.0941 1.3e+004 0 Persistence Time: 1.23e+003 hr
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