Try beta.chemspider
7-Allyl-1-(2,5-dimethylbenzyl)-3,9-dimethyl-1,4-dihydro[1,2,4]triazino[3,4-f]purine-6,8(7H,9H)-dione
Cc1ccc(c(c1)CN2c3nc4c(n3CC(=N2)C)c(=O)n(c(=O)n4C)CC=C)C
InChI=1S/C21H24N6O2/c1-6-9-25-19(28)17-18(24(5)21(25)29)22-20-26(17)11-15(4)23-27(20)12-16-10-13(2)7-8-14(16)3/h6-8,10H,1,9,11-12H2,2-5H3
JFJAHAZLYOZORG-UHFFFAOYSA-N
CSID:11156787, http://www.chemspider.com/Chemical-Structure.11156787.html (accessed 13:51, May 21, 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) = 2.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 588.80 (Adapted Stein & Brown method) Melting Pt (deg C): 254.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.6E-013 (Modified Grain method) Subcooled liquid VP: 1.44E-010 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): 16.05 log Kow used: 2.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.3621 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Triazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.71E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.480E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.73 (KowWin est) Log Kaw used: -12.632 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.362 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6700 Biowin2 (Non-Linear Model) : 0.1962 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1822 (months ) Biowin4 (Primary Survey Model) : 3.1444 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3150 Biowin6 (MITI Non-Linear Model): 0.0008 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6748 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): 1.92E-008 Pa (1.44E-010 mm Hg) Log Koa (Koawin est ): 15.362 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 156 Octanol/air (Koa) model: 565 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 = 82.3178 E-12 cm3/molecule-sec Half-Life = 0.130 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.559 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.375000 E-17 cm3/molecule-sec Half-Life = 0.833 Days (at 7E11 mol/cm3) Half-Life = 20.003 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 : 9.783E+004 Log Koc: 4.990 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 = 1.398 (BCF = 25.02) log Kow used: 2.73 (estimated) Volatilization from Water: Henry LC: 5.71E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.031E+011 hours (8.464E+009 days) Half-Life from Model Lake : 2.216E+012 hours (9.233E+010 days) Removal In Wastewater Treatment: Total removal: 3.95 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.84 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 0.000324 2.7 1000 Water 12.4 1.44e+003 1000 Soil 87.4 2.88e+003 1000 Sediment 0.169 1.3e+004 0 Persistence Time: 2.53e+003 hr
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