Try beta.chemspider
2-[3,9-Dimethyl-7-(2-methylbenzyl)-6,8-dioxo-6,7,8,9-tetrahydro[1,2,4]triazino[3,4-f]purin-1(4H)-yl]acetamide
Cc1ccccc1Cn2c(=O)c3c(nc4n3CC(=NN4CC(=O)N)C)n(c2=O)C
InChI=1S/C19H21N7O3/c1-11-6-4-5-7-13(11)9-25-17(28)15-16(23(3)19(25)29)21-18-24(15)8-12(2)22-26(18)10-14(20)27/h4-7H,8-10H2,1-3H3,(H2,20,27)
RFLOSJJMIWXLIF-UHFFFAOYSA-N
CSID:11155990, http://www.chemspider.com/Chemical-Structure.11155990.html (accessed 03:15, Jul 8, 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) = -0.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 666.31 (Adapted Stein & Brown method) Melting Pt (deg C): 290.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.49E-015 (Modified Grain method) Subcooled liquid VP: 1.32E-012 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): 589.2 log Kow used: -0.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1695.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Triazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.19E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.316E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.66 (KowWin est) Log Kaw used: -18.313 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.653 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8241 Biowin2 (Non-Linear Model) : 0.6597 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1963 (months ) Biowin4 (Primary Survey Model) : 3.4141 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2490 Biowin6 (MITI Non-Linear Model): 0.0013 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7458 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): 1.76E-010 Pa (1.32E-012 mm Hg) Log Koa (Koawin est ): 17.653 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.7E+004 Octanol/air (Koa) model: 1.1E+005 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 = 46.4065 E-12 cm3/molecule-sec Half-Life = 0.230 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.766 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) 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 : 1.442E+004 Log Koc: 4.159 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: -0.66 (estimated) Volatilization from Water: Henry LC: 1.19E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.784E+016 hours (4.076E+015 days) Half-Life from Model Lake : 1.067E+018 hours (4.447E+016 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 1.99e-007 5.34 1000 Water 49.3 1.44e+003 1000 Soil 50.6 2.88e+003 1000 Sediment 0.0961 1.3e+004 0 Persistence Time: 1.17e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight