2-(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanamide
CCC(C(=O)Nc1nc2c(s1)CCCC2)n3cnc4c3c(=O)n(c(=O)n4C)C
InChI=1S/C18H22N6O3S/c1-4-11(15(25)21-17-20-10-7-5-6-8-12(10)28-17)24-9-19-14-13(24)16(26)23(3)18(27)22(14)2/h9,11H,4-8H2,1-3H3,(H,20,21,25)
SVDZFZRTSKLOTH-UHFFFAOYSA-N
CSID:12548516, http://www.chemspider.com/Chemical-Structure.12548516.html (accessed 17:57, Apr 19, 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) = 3.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 703.02 (Adapted Stein & Brown method) Melting Pt (deg C): 307.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.51E-017 (Modified Grain method) Subcooled liquid VP: 1.39E-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): 2.185 log Kow used: 3.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.0752 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.56E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.305E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.67 (KowWin est) Log Kaw used: -18.837 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.507 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8754 Biowin2 (Non-Linear Model) : 0.7575 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1058 (months ) Biowin4 (Primary Survey Model) : 3.3354 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4223 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6894 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): 1.85E-011 Pa (1.39E-013 mm Hg) Log Koa (Koawin est ): 22.507 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.62E+005 Octanol/air (Koa) model: 7.89E+009 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 = 31.4058 E-12 cm3/molecule-sec Half-Life = 0.341 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.087 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 : 682.5 Log Koc: 2.834 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 = 2.123 (BCF = 132.8) log Kow used: 3.67 (estimated) Volatilization from Water: Henry LC: 3.56E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.299E+017 hours (1.375E+016 days) Half-Life from Model Lake : 3.599E+018 hours (1.5E+017 days) Removal In Wastewater Treatment: Total removal: 17.51 percent Total biodegradation: 0.22 percent Total sludge adsorption: 17.29 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 2.58e-007 8.17 1000 Water 8.92 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 1.18 1.3e+004 0 Persistence Time: 2.86e+003 hr
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