Try beta.chemspider
2-[(1H-Benzimidazol-2-ylmethyl)sulfanyl]-3-(4-chlorophenyl)-4(3H)-quinazolinone
c1ccc2c(c1)c(=O)n(c(n2)SCc3[nH]c4ccccc4n3)c5ccc(cc5)Cl
InChI=1S/C22H15ClN4OS/c23-14-9-11-15(12-10-14)27-21(28)16-5-1-2-6-17(16)26-22(27)29-13-20-24-18-7-3-4-8-19(18)25-20/h1-12H,13H2,(H,24,25)
ZRKVQFKPOCABFP-UHFFFAOYSA-N
CSID:981938, http://www.chemspider.com/Chemical-Structure.981938.html (accessed 14:00, May 21, 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) = 5.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 686.22 (Adapted Stein & Brown method) Melting Pt (deg C): 299.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.36E-016 (Modified Grain method) Subcooled liquid VP: 3.9E-013 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): 0.0729 log Kow used: 5.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.050705 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.17E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.540E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.28 (KowWin est) Log Kaw used: -14.476 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.756 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5758 Biowin2 (Non-Linear Model) : 0.0942 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0126 (months ) Biowin4 (Primary Survey Model) : 3.2835 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3584 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2866 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): 5.2E-011 Pa (3.9E-013 mm Hg) Log Koa (Koawin est ): 19.756 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.77E+004 Octanol/air (Koa) model: 1.4E+007 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 = 103.1840 E-12 cm3/molecule-sec Half-Life = 0.104 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.244 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 1.26E+005 Log Koc: 5.100 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 = 3.363 (BCF = 2305) log Kow used: 5.28 (estimated) Volatilization from Water: Henry LC: 8.17E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.467E+013 hours (6.111E+011 days) Half-Life from Model Lake : 1.6E+014 hours (6.667E+012 days) Removal In Wastewater Treatment: Total removal: 84.79 percent Total biodegradation: 0.72 percent Total sludge adsorption: 84.07 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 0.00142 2.49 1000 Water 5.05 1.44e+003 1000 Soil 67 2.88e+003 1000 Sediment 27.9 1.3e+004 0 Persistence Time: 3.84e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight