Ethyl 1-{6-[4-(1H-benzotriazol-1-yl)-1-piperidinyl]-5-nitro-4-pyrimidinyl}-4-piperidinecarboxylate
CCOC(=O)C1CCN(CC1)c2c(c(ncn2)N3CCC(CC3)n4c5ccccc5nn4)[N+](=O)[O-]
InChI=1S/C23H28N8O4/c1-2-35-23(32)16-7-11-28(12-8-16)21-20(31(33)34)22(25-15-24-21)29-13-9-17(10-14-29)30-19-6-4-3-5-18(19)26-27-30/h3-6,15-17H,2,7-14H2,1H3
VMXTZWUKEPHAKG-UHFFFAOYSA-N
CSID:2998178, http://www.chemspider.com/Chemical-Structure.2998178.html (accessed 15:46, Mar 28, 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) = 3.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 624.15 (Adapted Stein & Brown method) Melting Pt (deg C): 270.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.43E-014 (Modified Grain method) Subcooled liquid VP: 1.72E-011 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): 1.016 log Kow used: 3.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 71.514 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.99E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.135E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.02 (KowWin est) Log Kaw used: -14.090 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.110 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0226 Biowin2 (Non-Linear Model) : 0.0012 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5983 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6990 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4573 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.7678 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): 2.29E-009 Pa (1.72E-011 mm Hg) Log Koa (Koawin est ): 17.110 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.31E+003 Octanol/air (Koa) model: 3.16E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 54.9488 E-12 cm3/molecule-sec Half-Life = 0.195 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.336 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.285E+005 Log Koc: 5.517 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.747E-003 L/mol-sec Kb Half-Life at pH 8: 12.575 years Kb Half-Life at pH 7: 125.745 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.629 (BCF = 42.52) log Kow used: 3.02 (estimated) Volatilization from Water: Henry LC: 1.99E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.449E+012 hours (2.687E+011 days) Half-Life from Model Lake : 7.036E+013 hours (2.932E+012 days) Removal In Wastewater Treatment: Total removal: 5.86 percent Total biodegradation: 0.13 percent Total sludge adsorption: 5.74 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 4.05e-005 4.67 1000 Water 6.72 4.32e+003 1000 Soil 93.1 8.64e+003 1000 Sediment 0.199 3.89e+004 0 Persistence Time: 6.55e+003 hr
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