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- Double-bond stereo
8-[(4Z)-4-{[(4-Fluorobenzyl)amino](hydroxy)methylene}-1-methyl-5,6-dioxo-1,4,5,6-tetrahydro-2-pyrimidinyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
Fc1ccc(cc1)CNC(\O)=C4\N=C(\N3CCC2(C(=O)NC(=O)N2)CC3)N(C(=O)C4=O)C
InChI=1S/C20H21FN6O5/c1-26-16(30)14(28)13(15(29)22-10-11-2-4-12(21)5-3-11)23-19(26)27-8-6-20(7-9-27)17(31)24-18(32)25-20/h2-5,22,29H,6-10H2,1H3,(H2,24,25,31,32)/b15-13-
QBJOJNOKLDFUGQ-SQFISAMPSA-N
CSID:9757861, http://www.chemspider.com/Chemical-Structure.9757861.html (accessed 01:55, Apr 29, 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) = -0.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 778.09 (Adapted Stein & Brown method) Melting Pt (deg C): 342.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.46E-023 (Modified Grain method) Subcooled liquid VP: 2.66E-019 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): 413.5 log Kow used: -0.84 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 39545 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Imides Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.90E-028 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.136E-026 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.84 (KowWin est) Log Kaw used: -25.926 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 25.086 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0648 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7282 (recalcitrant) Biowin4 (Primary Survey Model) : 3.4447 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1475 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7047 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): 3.55E-017 Pa (2.66E-019 mm Hg) Log Koa (Koawin est ): 25.086 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.46E+010 Octanol/air (Koa) model: 2.99E+012 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 = 202.5483 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.634 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 : 114.3 Log Koc: 2.058 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 = 0.500 (BCF = 3.162) log Kow used: -0.84 (estimated) Volatilization from Water: Henry LC: 2.9E-028 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.256E+024 hours (1.773E+023 days) Half-Life from Model Lake : 4.643E+025 hours (1.935E+024 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 2.64e-008 1.26 1000 Water 53.8 4.32e+003 1000 Soil 46.1 8.64e+003 1000 Sediment 0.106 3.89e+004 0 Persistence Time: 1.51e+003 hr
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