Try beta.chemspider
3-(4-Methoxyphenyl)-2-[(2-phenylethyl)sulfanyl]-4(3H)-quinazolinone
COc1ccc(cc1)n2c(=O)c3ccccc3nc2SCCc4ccccc4
InChI=1S/C23H20N2O2S/c1-27-19-13-11-18(12-14-19)25-22(26)20-9-5-6-10-21(20)24-23(25)28-16-15-17-7-3-2-4-8-17/h2-14H,15-16H2,1H3
ITENALVSAQMYHM-UHFFFAOYSA-N
CSID:860701, http://www.chemspider.com/Chemical-Structure.860701.html (accessed 01:08, Jul 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) = 5.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 555.63 (Adapted Stein & Brown method) Melting Pt (deg C): 238.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.14E-012 (Modified Grain method) Subcooled liquid VP: 1.04E-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): 0.02922 log Kow used: 5.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.015518 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.27E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.992E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.96 (KowWin est) Log Kaw used: -11.285 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.245 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0874 Biowin2 (Non-Linear Model) : 0.9919 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1755 (months ) Biowin4 (Primary Survey Model) : 3.5062 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0208 Biowin6 (MITI Non-Linear Model): 0.0100 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7516 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): 1.39E-007 Pa (1.04E-009 mm Hg) Log Koa (Koawin est ): 17.245 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 21.6 Octanol/air (Koa) model: 4.32E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 29.8524 E-12 cm3/molecule-sec Half-Life = 0.358 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.300 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.565E+005 Log Koc: 5.195 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 = 3.891 (BCF = 7776) log Kow used: 5.96 (estimated) Volatilization from Water: Henry LC: 1.27E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.087E+009 hours (3.786E+008 days) Half-Life from Model Lake : 9.913E+010 hours (4.13E+009 days) Removal In Wastewater Treatment: Total removal: 91.98 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.21 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 0.000451 8.6 1000 Water 2.5 1.44e+003 1000 Soil 50.9 2.88e+003 1000 Sediment 46.6 1.3e+004 0 Persistence Time: 5.15e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight