Try beta.chemspider
7-(2,4-Dimethoxyphenyl)-2-[4-(2-fluorophenyl)-1-piperazinyl]-4-methyl-7,8-dihydro-5(6H)-quinazolinone
Cc1c2c(nc(n1)N3CCN(CC3)c4ccccc4F)CC(CC2=O)c5ccc(cc5OC)OC
InChI=1S/C27H29FN4O3/c1-17-26-22(14-18(15-24(26)33)20-9-8-19(34-2)16-25(20)35-3)30-27(29-17)32-12-10-31(11-13-32)23-7-5-4-6-21(23)28/h4-9,16,18H,10-15H2,1-3H3
OPHAGQYDNDPWSK-UHFFFAOYSA-N
CSID:17585940, http://www.chemspider.com/Chemical-Structure.17585940.html (accessed 21:47, May 18, 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) = 5.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 586.16 (Adapted Stein & Brown method) Melting Pt (deg C): 252.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.59E-013 (Modified Grain method) Subcooled liquid VP: 1.69E-010 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): 0.01038 log Kow used: 5.84 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.098595 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.80E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.377E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.84 (KowWin est) Log Kaw used: -11.707 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.547 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2652 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 0.8662 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5241 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2167 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.3516 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): 2.25E-008 Pa (1.69E-010 mm Hg) Log Koa (Koawin est ): 17.547 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 133 Octanol/air (Koa) model: 8.65E+004 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 = 255.8479 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.502 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 : 7.552E+004 Log Koc: 4.878 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 = 2.958 (BCF = 907.9) log Kow used: 5.84 (estimated) Volatilization from Water: Henry LC: 4.8E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.663E+010 hours (1.109E+009 days) Half-Life from Model Lake : 2.905E+011 hours (1.21E+010 days) Removal In Wastewater Treatment: Total removal: 91.33 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.57 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 0.000435 1 1000 Water 1.44 4.32e+003 1000 Soil 62.4 8.64e+003 1000 Sediment 36.2 3.89e+004 0 Persistence Time: 1.2e+004 hr
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