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N-(2-Chlorobenzyl)-4-[1-(2-chlorobenzyl)-2,4-dioxo-1,4-dihydro-3(2H)-quinazolinyl]butanamide
c1ccc(c(c1)CNC(=O)CCCn2c(=O)c3ccccc3n(c2=O)Cc4ccccc4Cl)Cl
InChI=1S/C26H23Cl2N3O3/c27-21-11-4-1-8-18(21)16-29-24(32)14-7-15-30-25(33)20-10-3-6-13-23(20)31(26(30)34)17-19-9-2-5-12-22(19)28/h1-6,8-13H,7,14-17H2,(H,29,32)
JQKVHVJNFFMMRT-UHFFFAOYSA-N
CSID:20242991, http://www.chemspider.com/Chemical-Structure.20242991.html (accessed 05:00, Jul 9, 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) = 4.98 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 730.73 (Adapted Stein & Brown method) Melting Pt (deg C): 320.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.17E-017 (Modified Grain method) Subcooled liquid VP: 2.49E-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): 0.04208 log Kow used: 4.98 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0027371 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.06E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.816E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.98 (KowWin est) Log Kaw used: -15.684 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.664 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3565 Biowin2 (Non-Linear Model) : 0.0046 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6348 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0063 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4902 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6182 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): 3.32E-012 Pa (2.49E-014 mm Hg) Log Koa (Koawin est ): 20.664 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.04E+005 Octanol/air (Koa) model: 1.13E+008 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 = 38.8719 E-12 cm3/molecule-sec Half-Life = 0.275 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.302 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 : 1.942E+005 Log Koc: 5.288 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 = 3.136 (BCF = 1366) log Kow used: 4.98 (estimated) Volatilization from Water: Henry LC: 5.06E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.578E+014 hours (1.074E+013 days) Half-Life from Model Lake : 2.812E+015 hours (1.172E+014 days) Removal In Wastewater Treatment: Total removal: 77.06 percent Total biodegradation: 0.67 percent Total sludge adsorption: 76.38 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 0.000663 6.6 1000 Water 2.96 4.32e+003 1000 Soil 83.3 8.64e+003 1000 Sediment 13.7 3.89e+004 0 Persistence Time: 9.34e+003 hr
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