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ethyl 4-[5-nitro-6-[N'-(2-phenoxyacetyl)hydrazino]pyrimidin-4-yl]piperazine-1-carboxylate
CCOC(=O)N1CCN(CC1)c2c(c(ncn2)NNC(=O)COc3ccccc3)[N+](=O)[O-]
InChI=1S/C19H23N7O6/c1-2-31-19(28)25-10-8-24(9-11-25)18-16(26(29)30)17(20-13-21-18)23-22-15(27)12-32-14-6-4-3-5-7-14/h3-7,13H,2,8-12H2,1H3,(H,22,27)(H,20,21,23)
GEHRTFCVOXJFTI-UHFFFAOYSA-N
CSID:12064305, http://www.chemspider.com/Chemical-Structure.12064305.html (accessed 05:17, May 3, 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) = 1.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 633.45 (Adapted Stein & Brown method) Melting Pt (deg C): 274.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.72E-014 (Modified Grain method) Subcooled liquid VP: 9.79E-012 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): 103.9 log Kow used: 1.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 48772 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.10E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.703E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.39 (KowWin est) Log Kaw used: -17.776 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.166 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3647 Biowin2 (Non-Linear Model) : 0.0478 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7076 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0843 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.8792 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1369 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): 1.31E-009 Pa (9.79E-012 mm Hg) Log Koa (Koawin est ): 19.166 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.3E+003 Octanol/air (Koa) model: 3.6E+006 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 = 77.2819 E-12 cm3/molecule-sec Half-Life = 0.138 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.661 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 : 3237 Log Koc: 3.510 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 = 0.369 (BCF = 2.338) log Kow used: 1.39 (estimated) Volatilization from Water: Henry LC: 4.1E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.014E+016 hours (1.256E+015 days) Half-Life from Model Lake : 3.288E+017 hours (1.37E+016 days) Removal In Wastewater Treatment: Total removal: 1.94 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.85 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 5.06e-008 3.32 1000 Water 40 4.32e+003 1000 Soil 59.9 8.64e+003 1000 Sediment 0.0988 3.89e+004 0 Persistence Time: 1.95e+003 hr
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