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N-(6-Amino-1-benzyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)-N~2~-(2-chloro-6-fluorobenzyl)-N-ethyl-N~2~-methylglycinamide
CCN(c1c(n(c(=O)[nH]c1=O)Cc2ccccc2)N)C(=O)CN(C)Cc3c(cccc3Cl)F
InChI=1S/C23H25ClFN5O3/c1-3-29(19(31)14-28(2)13-16-17(24)10-7-11-18(16)25)20-21(26)30(23(33)27-22(20)32)12-15-8-5-4-6-9-15/h4-11H,3,12-14,26H2,1-2H3,(H,27,32,33)
FWILBIANVAIPOD-UHFFFAOYSA-N
CSID:1993335, http://www.chemspider.com/Chemical-Structure.1993335.html (accessed 04:26, Jun 1, 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) = 2.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 727.45 (Adapted Stein & Brown method) Melting Pt (deg C): 318.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.5E-017 (Modified Grain method) Subcooled liquid VP: 3.06E-014 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): 9.831 log Kow used: 2.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 246.81 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.93E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.515E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.38 (KowWin est) Log Kaw used: -17.922 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.302 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1837 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2757 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9777 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5452 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6987 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): 4.08E-012 Pa (3.06E-014 mm Hg) Log Koa (Koawin est ): 20.302 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.35E+005 Octanol/air (Koa) model: 4.92E+007 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 = 143.5461 E-12 cm3/molecule-sec Half-Life = 0.075 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.894 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) 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 : 2.357E+005 Log Koc: 5.372 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 = 1.129 (BCF = 13.47) log Kow used: 2.38 (estimated) Volatilization from Water: Henry LC: 2.93E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.35E+016 hours (1.813E+015 days) Half-Life from Model Lake : 4.746E+017 hours (1.977E+016 days) Removal In Wastewater Treatment: Total removal: 2.80 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.70 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 7.01e-006 1.77 1000 Water 14.4 4.32e+003 1000 Soil 85.5 8.64e+003 1000 Sediment 0.104 3.89e+004 0 Persistence Time: 4.25e+003 hr
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