2-(1H-Indol-3-ylmethyl)[1,2,4]triazolo[1,5-c]quinazoline
c1ccc2c(c1)c(c[nH]2)Cc3nc4c5ccccc5ncn4n3
InChI=1S/C18H13N5/c1-3-7-15-13(5-1)12(10-19-15)9-17-21-18-14-6-2-4-8-16(14)20-11-23(18)22-17/h1-8,10-11,19H,9H2
BSDIHUJYIIYBCP-UHFFFAOYSA-N
CSID:3981508, http://www.chemspider.com/Chemical-Structure.3981508.html (accessed 20:51, Mar 28, 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) = 3.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 506.81 (Adapted Stein & Brown method) Melting Pt (deg C): 215.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.71E-010 (Modified Grain method) Subcooled liquid VP: 1.85E-008 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): 1.184 log Kow used: 3.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 35.898 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.44E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.688E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.41 (KowWin est) Log Kaw used: -12.653 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.063 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6597 Biowin2 (Non-Linear Model) : 0.3397 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4628 (weeks-months) Biowin4 (Primary Survey Model) : 3.3473 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1519 Biowin6 (MITI Non-Linear Model): 0.0064 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2400 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): 2.47E-006 Pa (1.85E-008 mm Hg) Log Koa (Koawin est ): 16.063 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.22 Octanol/air (Koa) model: 2.84E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.978 Mackay model : 0.99 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 200.9340 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.639 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.134E+005 Log Koc: 5.710 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 = 1.923 (BCF = 83.83) log Kow used: 3.41 (estimated) Volatilization from Water: Henry LC: 5.44E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.862E+011 hours (7.759E+009 days) Half-Life from Model Lake : 2.031E+012 hours (8.464E+010 days) Removal In Wastewater Treatment: Total removal: 11.14 percent Total biodegradation: 0.17 percent Total sludge adsorption: 10.97 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 2.81e-006 1.28 1000 Water 11.8 900 1000 Soil 87.6 1.8e+003 1000 Sediment 0.689 8.1e+003 0 Persistence Time: 1.83e+003 hr
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