Try beta.chemspider
2-(2,4-Dimethoxyphenyl)-3-(4-methoxyphenyl)-2,3-dihydro-4(1H)-quinazolinone
COc1ccc(cc1)N2C(Nc3ccccc3C2=O)c4ccc(cc4OC)OC
InChI=1S/C23H22N2O4/c1-27-16-10-8-15(9-11-16)25-22(19-13-12-17(28-2)14-21(19)29-3)24-20-7-5-4-6-18(20)23(25)26/h4-14,22,24H,1-3H3
GGTRXAXCRWPFSD-UHFFFAOYSA-N
CSID:2162331, http://www.chemspider.com/Chemical-Structure.2162331.html (accessed 09:50, Apr 26, 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) = 3.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 553.86 (Adapted Stein & Brown method) Melting Pt (deg C): 237.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.84E-012 (Modified Grain method) Subcooled liquid VP: 1.16E-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): 4.124 log Kow used: 3.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.13029 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.41E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.275E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.43 (KowWin est) Log Kaw used: -11.856 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.286 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9338 Biowin2 (Non-Linear Model) : 0.9933 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9728 (months ) Biowin4 (Primary Survey Model) : 3.6128 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1871 Biowin6 (MITI Non-Linear Model): 0.0300 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7309 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): 1.55E-007 Pa (1.16E-009 mm Hg) Log Koa (Koawin est ): 15.286 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 19.4 Octanol/air (Koa) model: 474 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 = 276.4610 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.856 Min 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 : 4.351E+004 Log Koc: 4.639 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 = 1.942 (BCF = 87.43) log Kow used: 3.43 (estimated) Volatilization from Water: Henry LC: 3.41E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.393E+010 hours (1.414E+009 days) Half-Life from Model Lake : 3.701E+011 hours (1.542E+010 days) Removal In Wastewater Treatment: Total removal: 11.53 percent Total biodegradation: 0.17 percent Total sludge adsorption: 11.36 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 0.000199 0.929 1000 Water 9.37 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.676 1.3e+004 0 Persistence Time: 2.8e+003 hr
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