Try beta.chemspider
9-(3-Bromophenyl)-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)Br)C(=O)C1)C
InChI=1S/C17H17BrN4O/c1-17(2)7-12-14(13(23)8-17)15(10-4-3-5-11(18)6-10)22-16(21-12)19-9-20-22/h3-6,9,15H,7-8H2,1-2H3,(H,19,20,21)
JSDOIEUVUDPTFA-UHFFFAOYSA-N
CSID:4783127, http://www.chemspider.com/Chemical-Structure.4783127.html (accessed 10:32, May 6, 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) = 3.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 536.55 (Adapted Stein & Brown method) Melting Pt (deg C): 229.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.04E-011 (Modified Grain method) Subcooled liquid VP: 3.22E-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): 4.795 log Kow used: 3.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 210.2 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]: 2.089E-012 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) : 0.2824 Biowin2 (Non-Linear Model) : 0.0021 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0037 (months ) Biowin4 (Primary Survey Model) : 2.9801 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3433 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5984 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): 4.29E-007 Pa (3.22E-009 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.99 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 157.2459 E-12 cm3/molecule-sec Half-Life = 0.068 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.816 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): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.643E+004 Log Koc: 4.822 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 = 1.978 (BCF = 95.02) log Kow used: 3.48 (estimated) Volatilization from Water: Henry LC: 2.09E-012 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 5.414E+008 hours (2.256E+007 days) Half-Life from Model Lake : 5.906E+009 hours (2.461E+008 days) Removal In Wastewater Treatment: Total removal: 12.58 percent Total biodegradation: 0.18 percent Total sludge adsorption: 12.40 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 0.00372 1.13 1000 Water 9.82 1.44e+003 1000 Soil 89.4 2.88e+003 1000 Sediment 0.804 1.3e+004 0 Persistence Time: 2.6e+003 hr
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