Try beta.chemspider
3-(4-Fluorophenyl)-2-(4-isopropylphenyl)-2,3-dihydro-4(1H)-quinazolinone
CC(C)c1ccc(cc1)C2Nc3ccccc3C(=O)N2c4ccc(cc4)F
InChI=1S/C23H21FN2O/c1-15(2)16-7-9-17(10-8-16)22-25-21-6-4-3-5-20(21)23(27)26(22)19-13-11-18(24)12-14-19/h3-15,22,25H,1-2H3
SUGGXFFYDNHZPI-UHFFFAOYSA-N
CSID:2200448, http://www.chemspider.com/Chemical-Structure.2200448.html (accessed 14:19, Apr 24, 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) = 4.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 508.04 (Adapted Stein & Brown method) Melting Pt (deg C): 216.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.57E-010 (Modified Grain method) Subcooled liquid VP: 1.72E-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): 0.3906 log Kow used: 4.84 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.042262 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.74E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.906E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.84 (KowWin est) Log Kaw used: -7.816 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.656 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2030 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7317 (recalcitrant) Biowin4 (Primary Survey Model) : 3.3697 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2939 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3622 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): 2.29E-006 Pa (1.72E-008 mm Hg) Log Koa (Koawin est ): 12.656 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.31 Octanol/air (Koa) model: 1.11 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.979 Mackay model : 0.991 Octanol/air (Koa) model: 0.989 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 124.8911 E-12 cm3/molecule-sec Half-Life = 0.086 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.028 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.15E+005 Log Koc: 5.332 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 = 3.030 (BCF = 1072) log Kow used: 4.84 (estimated) Volatilization from Water: Henry LC: 3.74E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.972E+006 hours (1.238E+005 days) Half-Life from Model Lake : 3.242E+007 hours (1.351E+006 days) Removal In Wastewater Treatment: Total removal: 72.00 percent Total biodegradation: 0.64 percent Total sludge adsorption: 71.36 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 0.0115 2.06 1000 Water 4.28 4.32e+003 1000 Soil 81.2 8.64e+003 1000 Sediment 14.5 3.89e+004 0 Persistence Time: 6.24e+003 hr
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