Try beta.chemspider
2-{[7-(2-Fluorobenzyl)-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]sulfanyl}-N-(4-methoxyphenyl)acetamide
Cn1c2c(c(=O)n(c1=O)C)n(c(n2)SCC(=O)Nc3ccc(cc3)OC)Cc4ccccc4F
InChI=1S/C23H22FN5O4S/c1-27-20-19(21(31)28(2)23(27)32)29(12-14-6-4-5-7-17(14)24)22(26-20)34-13-18(30)25-15-8-10-16(33-3)11-9-15/h4-11H,12-13H2,1-3H3,(H,25,30)
JZVDNEOBCFYVBM-UHFFFAOYSA-N
CSID:1044015, http://www.chemspider.com/Chemical-Structure.1044015.html (accessed 23:52, Jun 15, 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) = 3.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 772.83 (Adapted Stein & Brown method) Melting Pt (deg C): 340.04 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.71E-019 (Modified Grain method) Subcooled liquid VP: 1.8E-015 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): 0.8403 log Kow used: 3.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.030061 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.87E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.566E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.55 (KowWin est) Log Kaw used: -19.701 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.251 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0494 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6114 (recalcitrant) Biowin4 (Primary Survey Model) : 3.4461 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3264 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5373 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): 2.4E-013 Pa (1.8E-015 mm Hg) Log Koa (Koawin est ): 23.251 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.25E+007 Octanol/air (Koa) model: 4.38E+010 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 = 59.5675 E-12 cm3/molecule-sec Half-Life = 0.180 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.155 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 : 5257 Log Koc: 3.721 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 = 2.037 (BCF = 109) log Kow used: 3.56 (estimated) Volatilization from Water: Henry LC: 4.87E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.644E+018 hours (1.101E+017 days) Half-Life from Model Lake : 2.884E+019 hours (1.202E+018 days) Removal In Wastewater Treatment: Total removal: 14.22 percent Total biodegradation: 0.19 percent Total sludge adsorption: 14.03 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 1.27e-006 4.31 1000 Water 4.7 4.32e+003 1000 Soil 94.7 8.64e+003 1000 Sediment 0.588 3.89e+004 0 Persistence Time: 7.65e+003 hr
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