Try beta.chemspider
3-{4-[4-(4-Fluorobenzoyl)-1-piperidinyl]butyl}-2,4(1H,3H)-quinazolinedione
c1ccc2c(c1)c(=O)n(c(=O)[nH]2)CCCCN3CCC(CC3)C(=O)c4ccc(cc4)F
InChI=1S/C24H26FN3O3/c25-19-9-7-17(8-10-19)22(29)18-11-15-27(16-12-18)13-3-4-14-28-23(30)20-5-1-2-6-21(20)26-24(28)31/h1-2,5-10,18H,3-4,11-16H2,(H,26,31)
MLDQSYUQSLUEPG-UHFFFAOYSA-N
CSID:59089, http://www.chemspider.com/Chemical-Structure.59089.html (accessed 21:51, Apr 23, 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) = 4.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 630.74 (Adapted Stein & Brown method) Melting Pt (deg C): 273.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.1E-014 (Modified Grain method) Subcooled liquid VP: 1.15E-011 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): 0.8317 log Kow used: 4.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.95382 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.19E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.407E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.00 (KowWin est) Log Kaw used: -15.048 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.048 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4625 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5791 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9400 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1427 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7307 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): 1.53E-009 Pa (1.15E-011 mm Hg) Log Koa (Koawin est ): 19.048 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.96E+003 Octanol/air (Koa) model: 2.74E+006 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 = 158.8635 E-12 cm3/molecule-sec Half-Life = 0.067 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.808 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 : 9303 Log Koc: 3.969 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 = 1.543 (BCF = 34.95) log Kow used: 4.00 (estimated) Volatilization from Water: Henry LC: 2.19E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.502E+013 hours (2.292E+012 days) Half-Life from Model Lake : 6.002E+014 hours (2.501E+013 days) Removal In Wastewater Treatment: Total removal: 30.06 percent Total biodegradation: 0.32 percent Total sludge adsorption: 29.74 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 5.48e-006 1.62 1000 Water 4.05 4.32e+003 1000 Soil 94.2 8.64e+003 1000 Sediment 1.74 3.89e+004 0 Persistence Time: 8.11e+003 hr
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