Try beta.chemspider
N-(1,3-Benzodioxol-5-ylmethyl)-3-benzyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-amine
c1ccc(cc1)Cn2c3c(c(ncn3)NCc4ccc5c(c4)OCO5)nn2
InChI=1S/C19H16N6O2/c1-2-4-13(5-3-1)10-25-19-17(23-24-25)18(21-11-22-19)20-9-14-6-7-15-16(8-14)27-12-26-15/h1-8,11H,9-10,12H2,(H,20,21,22)
CADDPQYEWFXFGA-UHFFFAOYSA-N
CSID:1237923, http://www.chemspider.com/Chemical-Structure.1237923.html (accessed 15:23, Jul 7, 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) = 2.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 529.45 (Adapted Stein & Brown method) Melting Pt (deg C): 226.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.39E-011 (Modified Grain method) Subcooled liquid VP: 4.9E-009 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): 17.84 log Kow used: 2.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 106.89 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.96E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.011E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.90 (KowWin est) Log Kaw used: -15.390 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.290 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7341 Biowin2 (Non-Linear Model) : 0.9072 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1736 (months ) Biowin4 (Primary Survey Model) : 3.3785 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1449 Biowin6 (MITI Non-Linear Model): 0.0045 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1389 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): 6.53E-007 Pa (4.9E-009 mm Hg) Log Koa (Koawin est ): 18.290 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.59 Octanol/air (Koa) model: 4.79E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 84.7517 E-12 cm3/molecule-sec Half-Life = 0.126 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.514 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.262E+005 Log Koc: 5.355 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 = 1.534 (BCF = 34.2) log Kow used: 2.90 (estimated) Volatilization from Water: Henry LC: 9.96E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.116E+014 hours (4.65E+012 days) Half-Life from Model Lake : 1.217E+015 hours (5.072E+013 days) Removal In Wastewater Treatment: Total removal: 4.92 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.81 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 1.4e-008 3.03 1000 Water 11.2 1.44e+003 1000 Soil 88.5 2.88e+003 1000 Sediment 0.223 1.3e+004 0 Persistence Time: 2.63e+003 hr
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