Try beta.chemspider
12-(1H-Indol-3-yl)-3,4,5,12-tetrahydrobenzimidazo[2,1-b]quinazolin-1(2H)-one
c1ccc2c(c1)c(c[nH]2)C3C4=C(CCCC4=O)Nc5n3c6ccccc6n5
InChI=1S/C22H18N4O/c27-19-11-5-9-17-20(19)21(14-12-23-15-7-2-1-6-13(14)15)26-18-10-4-3-8-16(18)24-22(26)25-17/h1-4,6-8,10,12,21,23H,5,9,11H2,(H,24,25)
XPUBZCKPEJZZMY-UHFFFAOYSA-N
CSID:2413357, http://www.chemspider.com/Chemical-Structure.2413357.html (accessed 06:49, Jun 13, 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) = 3.69 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 614.44 (Adapted Stein & Brown method) Melting Pt (deg C): 266.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.01E-014 (Modified Grain method) Subcooled liquid VP: 3.09E-011 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): 0.3175 log Kow used: 3.69 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.7812 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.85E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.030E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.69 (KowWin est) Log Kaw used: -14.934 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.624 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3519 Biowin2 (Non-Linear Model) : 0.0123 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2585 (weeks-months) Biowin4 (Primary Survey Model) : 3.2058 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2588 Biowin6 (MITI Non-Linear Model): 0.0024 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0194 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): 4.12E-009 Pa (3.09E-011 mm Hg) Log Koa (Koawin est ): 18.624 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 728 Octanol/air (Koa) model: 1.03E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 265.4941 E-12 cm3/molecule-sec Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.007 Min Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 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 : 1.401E+005 Log Koc: 5.146 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 = 2.143 (BCF = 139.1) log Kow used: 3.69 (estimated) Volatilization from Water: Henry LC: 2.85E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.867E+013 hours (1.611E+012 days) Half-Life from Model Lake : 4.219E+014 hours (1.758E+013 days) Removal In Wastewater Treatment: Total removal: 18.13 percent Total biodegradation: 0.22 percent Total sludge adsorption: 17.90 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 1.11e-005 0.653 1000 Water 11.3 900 1000 Soil 87.4 1.8e+003 1000 Sediment 1.29 8.1e+003 0 Persistence Time: 1.86e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight