Try beta.chemspider
9-(3-Methoxyphenyl)-6,6-dimethyl-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(1H)-one
CC1(CC2=C(C(n3c(ncn3)N2)c4cccc(c4)OC)C(=O)C1)C
InChI=1S/C18H20N4O2/c1-18(2)8-13-15(14(23)9-18)16(22-17(21-13)19-10-20-22)11-5-4-6-12(7-11)24-3/h4-7,10,16H,8-9H2,1-3H3,(H,19,20,21)
HUODRLJPBZFSSP-UHFFFAOYSA-N
CSID:4454905, http://www.chemspider.com/Chemical-Structure.4454905.html (accessed 03:03, May 15, 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) = 2.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 529.50 (Adapted Stein & Brown method) Melting Pt (deg C): 226.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.38E-011 (Modified Grain method) Subcooled liquid VP: 4.88E-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): 46.4 log Kow used: 2.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 506.45 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.109E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5479 Biowin2 (Non-Linear Model) : 0.1787 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1896 (months ) Biowin4 (Primary Survey Model) : 3.2812 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1690 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4999 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): 6.51E-007 Pa (4.88E-009 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.61 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 206.1811 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.623 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs 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 : 2.92E+004 Log Koc: 4.465 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 = 1.355 (BCF = 22.64) log Kow used: 2.67 (estimated) Volatilization from Water: Henry LC: 3.11E-013 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 3.392E+009 hours (1.413E+008 days) Half-Life from Model Lake : 3.7E+010 hours (1.542E+009 days) Removal In Wastewater Treatment: Total removal: 3.68 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.58 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 0.000456 0.933 1000 Water 13 1.44e+003 1000 Soil 86.9 2.88e+003 1000 Sediment 0.156 1.3e+004 0 Persistence Time: 2.47e+003 hr
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