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N-(6-Acetyl-1,3-benzodioxol-5-yl)-2-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)acetamide
CC(=O)c1cc2c(cc1NC(=O)Cn3cnc4c3c(=O)n(c(=O)n4C)C)OCO2
InChI=1S/C18H17N5O6/c1-9(24)10-4-12-13(29-8-28-12)5-11(10)20-14(25)6-23-7-19-16-15(23)17(26)22(3)18(27)21(16)2/h4-5,7H,6,8H2,1-3H3,(H,20,25)
KQMXWPYUGHHIIT-UHFFFAOYSA-N
CSID:4060981, http://www.chemspider.com/Chemical-Structure.4060981.html (accessed 21:31, Jul 11, 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) = 1.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 715.12 (Adapted Stein & Brown method) Melting Pt (deg C): 313.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.81E-017 (Modified Grain method) Subcooled liquid VP: 6.56E-014 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): 148 log Kow used: 1.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 35.831 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.35E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.353E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.55 (KowWin est) Log Kaw used: -21.586 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.136 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0382 Biowin2 (Non-Linear Model) : 0.9833 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1237 (months ) Biowin4 (Primary Survey Model) : 3.6090 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2539 Biowin6 (MITI Non-Linear Model): 0.0278 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3867 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): 8.75E-012 Pa (6.56E-014 mm Hg) Log Koa (Koawin est ): 23.136 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.43E+005 Octanol/air (Koa) model: 3.36E+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 = 130.2520 E-12 cm3/molecule-sec Half-Life = 0.082 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.985 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 : 10 Log Koc: 1.000 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 = -0.350 (BCF = 0.4466) log Kow used: 1.55 (estimated) Volatilization from Water: Henry LC: 6.35E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.843E+020 hours (7.677E+018 days) Half-Life from Model Lake : 2.01E+021 hours (8.375E+019 days) Removal In Wastewater Treatment: Total removal: 1.99 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.90 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 1.9e-009 1.97 1000 Water 33.5 1.44e+003 1000 Soil 66.4 2.88e+003 1000 Sediment 0.0886 1.3e+004 0 Persistence Time: 1.52e+003 hr
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