Try beta.chemspider
6-(3-Methylbenzyl)-3-(4-methylbenzyl)-3,6-dihydro-7H-[1,2,3]triazolo[4,5-d]pyrimidin-7-one
Cc1ccc(cc1)Cn2c3c(c(=O)n(cn3)Cc4cccc(c4)C)nn2
InChI=1S/C20H19N5O/c1-14-6-8-16(9-7-14)12-25-19-18(22-23-25)20(26)24(13-21-19)11-17-5-3-4-15(2)10-17/h3-10,13H,11-12H2,1-2H3
ODVUAHLXSDZCOK-UHFFFAOYSA-N
CSID:2494639, http://www.chemspider.com/Chemical-Structure.2494639.html (accessed 02:51, May 14, 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) = 2.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 524.48 (Adapted Stein & Brown method) Melting Pt (deg C): 224.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.84E-011 (Modified Grain method) Subcooled liquid VP: 6.56E-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): 29.81 log Kow used: 2.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 43.64 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.79E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.379E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.75 (KowWin est) Log Kaw used: -11.810 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.560 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9026 Biowin2 (Non-Linear Model) : 0.8754 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2320 (months ) Biowin4 (Primary Survey Model) : 3.4178 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1391 Biowin6 (MITI Non-Linear Model): 0.0047 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2140 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-007 Pa (6.56E-009 mm Hg) Log Koa (Koawin est ): 14.560 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.43 Octanol/air (Koa) model: 89.1 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.992 Mackay model : 0.996 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 46.9395 E-12 cm3/molecule-sec Half-Life = 0.228 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.734 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.468E+005 Log Koc: 5.873 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 = 1.415 (BCF = 25.99) log Kow used: 2.75 (estimated) Volatilization from Water: Henry LC: 3.79E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.871E+010 hours (1.196E+009 days) Half-Life from Model Lake : 3.132E+011 hours (1.305E+010 days) Removal In Wastewater Treatment: Total removal: 4.05 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.94 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 4.07e-005 5.47 1000 Water 12.2 1.44e+003 1000 Soil 87.6 2.88e+003 1000 Sediment 0.174 1.3e+004 0 Persistence Time: 2.55e+003 hr
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