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Methyl ({[1-({[4-(4-carbamimidoylphenoxy)-6-methyl-2-pyrimidinyl]carbamoyl}amino)cyclohexyl]carbamoyl}oxy)acetate
O=C(Nc2nc(cc(Oc1ccc(C(=[N@H])N)cc1)n2)C)NC3(NC(=O)OCC(=O)OC)CCCCC3
InChI=1S/C23H29N7O6/c1-14-12-17(36-16-8-6-15(7-9-16)19(24)25)27-20(26-14)28-21(32)29-23(10-4-3-5-11-23)30-22(33)35-13-18(31)34-2/h6-9,12H,3-5,10-11,13H2,1-2H3,(H3,24,25)(H,30,33)(H2,26,27,28,29,32)
OLPUJJVBWPDBAE-UHFFFAOYSA-N
CSID:8111310, http://www.chemspider.com/Chemical-Structure.8111310.html (accessed 17:04, May 17, 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) = 2.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 662.59 (Adapted Stein & Brown method) Melting Pt (deg C): 288.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.97E-015 (Modified Grain method) Subcooled liquid VP: 1.66E-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): 2.238 log Kow used: 2.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 65.443 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Neutral Organics Ureas(substituted) Benzyl Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.28E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.786E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.94 (KowWin est) Log Kaw used: -18.526 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.466 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7661 Biowin2 (Non-Linear Model) : 0.8915 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8437 (months ) Biowin4 (Primary Survey Model) : 3.4048 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0202 Biowin6 (MITI Non-Linear Model): 0.0084 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6509 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): 2.21E-010 Pa (1.66E-012 mm Hg) Log Koa (Koawin est ): 21.466 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.36E+004 Octanol/air (Koa) model: 7.18E+008 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 = 72.5603 E-12 cm3/molecule-sec Half-Life = 0.147 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.769 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 : 222.1 Log Koc: 2.346 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.350E+002 L/mol-sec Kb Half-Life at pH 8: 21.590 minutes Kb Half-Life at pH 7: 3.598 hours Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.561 (BCF = 36.42) log Kow used: 2.94 (estimated) Volatilization from Water: Henry LC: 7.28E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.797E+017 hours (7.489E+015 days) Half-Life from Model Lake : 1.961E+018 hours (8.17E+016 days) Removal In Wastewater Treatment: Total removal: 5.21 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.09 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 4.23e-008 3.54 1000 Water 11 1.44e+003 1000 Soil 88.8 2.88e+003 1000 Sediment 0.24 1.3e+004 0 Persistence Time: 2.65e+003 hr
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