Try beta.chemspider
6-Amino-1-isobutyl-5-({[1-(2-methoxyethyl)-1H-benzimidazol-2-yl]sulfanyl}acetyl)-3-methyl-2,4(1H,3H)-pyrimidinedione
O=C1N(C(\N)=C(/C(=O)N1C)C(=O)CSc3nc2ccccc2n3CCOC)CC(C)C
InChI=1S/C21H27N5O4S/c1-13(2)11-26-18(22)17(19(28)24(3)21(26)29)16(27)12-31-20-23-14-7-5-6-8-15(14)25(20)9-10-30-4/h5-8,13H,9-12,22H2,1-4H3
GTMMELSLDVZSDM-UHFFFAOYSA-N
CSID:5403804, http://www.chemspider.com/Chemical-Structure.5403804.html (accessed 09:59, May 26, 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) = 2.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 699.59 (Adapted Stein & Brown method) Melting Pt (deg C): 305.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.23E-016 (Modified Grain method) Subcooled liquid VP: 1.71E-013 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): 20.59 log Kow used: 2.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 37.969 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Imides Vinyl/Allyl Ketones Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.35E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.502E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.21 (KowWin est) Log Kaw used: -19.258 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.468 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3487 Biowin2 (Non-Linear Model) : 0.0023 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2079 (months ) Biowin4 (Primary Survey Model) : 3.2163 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2793 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3977 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): 2.28E-011 Pa (1.71E-013 mm Hg) Log Koa (Koawin est ): 21.468 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.32E+005 Octanol/air (Koa) model: 7.21E+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 = 260.0328 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.616 Min 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 : 489.4 Log Koc: 2.690 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 = 1.002 (BCF = 10.05) log Kow used: 2.21 (estimated) Volatilization from Water: Henry LC: 1.35E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.154E+017 hours (3.814E+016 days) Half-Life from Model Lake : 9.986E+018 hours (4.161E+017 days) Removal In Wastewater Treatment: Total removal: 2.49 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.39 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 1.07e-007 0.981 1000 Water 19 1.44e+003 1000 Soil 80.9 2.88e+003 1000 Sediment 0.0995 1.3e+004 0 Persistence Time: 2.1e+003 hr
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