Try beta.chemspider
N-(2,4-Difluorophenyl)-2-[(1,3,9-trimethyl-2,6-dioxo-2,3,6,9-tetrahydro-1H-purin-8-yl)sulfanyl]acetamide
Fc1ccc(c(F)c1)NC(=O)CSc3nc2C(=O)N(C(=O)N(c2n3C)C)C
InChI=1S/C16H15F2N5O3S/c1-21-13-12(14(25)23(3)16(26)22(13)2)20-15(21)27-7-11(24)19-10-5-4-8(17)6-9(10)18/h4-6H,7H2,1-3H3,(H,19,24)
UAVFLUFXLBMQQV-UHFFFAOYSA-N
CSID:5619870, http://www.chemspider.com/Chemical-Structure.5619870.html (accessed 12:06, May 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) = 0.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 606.89 (Adapted Stein & Brown method) Melting Pt (deg C): 262.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.22E-013 (Modified Grain method) Subcooled liquid VP: 4.87E-011 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): 1220 log Kow used: 0.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 65.964 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.75E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.216E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.49 (KowWin est) Log Kaw used: -18.145 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.635 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.8510 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4551 (recalcitrant) Biowin4 (Primary Survey Model) : 3.5082 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2304 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2308 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): 6.49E-009 Pa (4.87E-011 mm Hg) Log Koa (Koawin est ): 18.635 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 462 Octanol/air (Koa) model: 1.06E+006 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 = 9.3155 E-12 cm3/molecule-sec Half-Life = 1.148 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 13.778 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 : 5374 Log Koc: 3.730 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: 0.49 (estimated) Volatilization from Water: Henry LC: 1.75E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.661E+016 hours (2.775E+015 days) Half-Life from Model Lake : 7.267E+017 hours (3.028E+016 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 5.03e-009 27.6 1000 Water 51.6 4.32e+003 1000 Soil 48.3 8.64e+003 1000 Sediment 0.105 3.89e+004 0 Persistence Time: 1.57e+003 hr
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