Try beta.chemspider
3-(2-{4-[(4-Fluorophenyl)(hydroxy)methyl]-1-piperidinyl}ethyl)-2,4(1H,3H)-quinazolinedione
c1ccc2c(c1)c(=O)n(c(=O)[nH]2)CCN3CCC(CC3)C(c4ccc(cc4)F)O
InChI=1S/C22H24FN3O3/c23-17-7-5-15(6-8-17)20(27)16-9-11-25(12-10-16)13-14-26-21(28)18-3-1-2-4-19(18)24-22(26)29/h1-8,16,20,27H,9-14H2,(H,24,29)
CSAITASUWRGAOT-UHFFFAOYSA-N
CSID:137722, http://www.chemspider.com/Chemical-Structure.137722.html (accessed 06:46, 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) = 2.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 617.58 (Adapted Stein & Brown method) Melting Pt (deg C): 267.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.9E-017 (Modified Grain method) Subcooled liquid VP: 4.09E-014 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): 11.88 log Kow used: 2.84 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 30.174 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Imides Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.65E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.918E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.84 (KowWin est) Log Kaw used: -16.826 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.666 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2982 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8191 (months ) Biowin4 (Primary Survey Model) : 3.1292 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1304 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2250 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): 5.45E-012 Pa (4.09E-014 mm Hg) Log Koa (Koawin est ): 19.666 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.5E+005 Octanol/air (Koa) model: 1.14E+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 = 160.5159 E-12 cm3/molecule-sec Half-Life = 0.067 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.800 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 : 1463 Log Koc: 3.165 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 = 0.838 (BCF = 6.889) log Kow used: 2.84 (estimated) Volatilization from Water: Henry LC: 3.65E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.198E+015 hours (1.332E+014 days) Half-Life from Model Lake : 3.489E+016 hours (1.454E+015 days) Removal In Wastewater Treatment: Total removal: 4.54 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.42 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 7.72e-005 1.6 1000 Water 11.6 1.44e+003 1000 Soil 88.2 2.88e+003 1000 Sediment 0.201 1.3e+004 0 Persistence Time: 2.6e+003 hr
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