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N-Allyl-3-(7-butyl-2,6-dioxo-3-propyl-2,3,6,7-tetrahydro-1H-purin-8-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide
CCCCn1c(nc2c1c(=O)[nH]c(=O)n2CCC)CCC(=O)N(CC=C)c3nc4c(s3)CCCC4
InChI=1S/C25H34N6O3S/c1-4-7-16-29-19(27-22-21(29)23(33)28-24(34)31(22)15-6-3)12-13-20(32)30(14-5-2)25-26-17-10-8-9-11-18(17)35-25/h5H,2,4,6-16H2,1,3H3,(H,28,33,34)
VQQRJADNSBLJMU-UHFFFAOYSA-N
CSID:4018874, http://www.chemspider.com/Chemical-Structure.4018874.html (accessed 06:42, May 30, 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) = 5.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 812.14 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.96E-020 (Modified Grain method) Subcooled liquid VP: 1.52E-016 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): 0.01028 log Kow used: 5.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.017778 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.47E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.889E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.68 (KowWin est) Log Kaw used: -16.996 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.676 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8834 Biowin2 (Non-Linear Model) : 0.7388 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2665 (weeks-months) Biowin4 (Primary Survey Model) : 3.5343 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2562 Biowin6 (MITI Non-Linear Model): 0.0009 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8491 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): 2.03E-014 Pa (1.52E-016 mm Hg) Log Koa (Koawin est ): 22.676 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.48E+008 Octanol/air (Koa) model: 1.16E+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 = 169.3616 E-12 cm3/molecule-sec Half-Life = 0.063 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.758 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 8.593750 E-17 cm3/molecule-sec Half-Life = 0.133 Days (at 7E11 mol/cm3) Half-Life = 3.200 Hrs 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 : 2.428E+004 Log Koc: 4.385 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 = 2.674 (BCF = 472.4) log Kow used: 5.68 (estimated) Volatilization from Water: Henry LC: 2.47E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.293E+015 hours (2.205E+014 days) Half-Life from Model Lake : 5.774E+016 hours (2.406E+015 days) Removal In Wastewater Treatment: Total removal: 90.17 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.41 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 0.0108 1.03 1000 Water 5.17 900 1000 Soil 48.9 1.8e+003 1000 Sediment 45.9 8.1e+003 0 Persistence Time: 2.49e+003 hr
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