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6,6-Dimethyl-9-(2,3,4-trimethoxyphenyl)-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(1H)-one
CC1(CC2=C(C(n3c(ncn3)N2)c4ccc(c(c4OC)OC)OC)C(=O)C1)C
InChI=1S/C20H24N4O4/c1-20(2)8-12-15(13(25)9-20)16(24-19(23-12)21-10-22-24)11-6-7-14(26-3)18(28-5)17(11)27-4/h6-7,10,16H,8-9H2,1-5H3,(H,21,22,23)
YUBGIYOIHRHYCT-UHFFFAOYSA-N
CSID:4480979, http://www.chemspider.com/Chemical-Structure.4480979.html (accessed 21:46, May 9, 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) = 2.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 576.81 (Adapted Stein & Brown method) Melting Pt (deg C): 248.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.1E-012 (Modified Grain method) Subcooled liquid VP: 2.96E-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): 61.63 log Kow used: 2.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 132.9 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]: 9.028E-015 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) : 0.7832 Biowin2 (Non-Linear Model) : 0.8927 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9407 (months ) Biowin4 (Primary Survey Model) : 3.3488 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0271 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1122 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): 3.95E-008 Pa (2.96E-010 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 76 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 356.8227 E-12 cm3/molecule-sec Half-Life = 0.030 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.582 Min 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.919E+004 Log Koc: 4.840 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 = 0.916 (BCF = 8.241) log Kow used: 2.10 (estimated) Volatilization from Water: Henry LC: 9.03E-015 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 1.271E+011 hours (5.298E+009 days) Half-Life from Model Lake : 1.387E+012 hours (5.779E+010 days) Removal In Wastewater Treatment: Total removal: 2.35 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.25 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 0.000308 0.603 1000 Water 21.1 1.44e+003 1000 Soil 78.8 2.88e+003 1000 Sediment 0.0948 1.3e+004 0 Persistence Time: 1.97e+003 hr
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