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4-[1-(2-Amino-2-oxoethyl)-2,4-dioxo-1,4-dihydro-3(2H)-quinazolinyl]-N-(1-benzyl-4-piperidinyl)butanamide
c1ccc(cc1)CN2CCC(CC2)NC(=O)CCCn3c(=O)c4ccccc4n(c3=O)CC(=O)N
InChI=1S/C26H31N5O4/c27-23(32)18-31-22-10-5-4-9-21(22)25(34)30(26(31)35)14-6-11-24(33)28-20-12-15-29(16-13-20)17-19-7-2-1-3-8-19/h1-5,7-10,20H,6,11-18H2,(H2,27,32)(H,28,33)
IDYBUBMXWZNBDD-UHFFFAOYSA-N
CSID:2494502, http://www.chemspider.com/Chemical-Structure.2494502.html (accessed 00:15, Apr 26, 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) = 1.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 797.39 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.51E-020 (Modified Grain method) Subcooled liquid VP: 3.85E-016 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): 97.21 log Kow used: 1.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 722.79 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 : 1.77E-025 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.855E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.18 (KowWin est) Log Kaw used: -23.140 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.320 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8633 Biowin2 (Non-Linear Model) : 0.7660 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8026 (months ) Biowin4 (Primary Survey Model) : 3.2865 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2329 Biowin6 (MITI Non-Linear Model): 0.0011 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3592 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): 5.13E-014 Pa (3.85E-016 mm Hg) Log Koa (Koawin est ): 24.320 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.84E+007 Octanol/air (Koa) model: 5.13E+011 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 = 148.5020 E-12 cm3/molecule-sec Half-Life = 0.072 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.864 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 : 2.252E+004 Log Koc: 4.352 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 = 0.211 (BCF = 1.626) log Kow used: 1.18 (estimated) Volatilization from Water: Henry LC: 1.77E-025 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.229E+021 hours (3.012E+020 days) Half-Life from Model Lake : 7.886E+022 hours (3.286E+021 days) Removal In Wastewater Treatment: Total removal: 1.91 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.81 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 1.32e-008 1.73 1000 Water 40.7 1.44e+003 1000 Soil 59.2 2.88e+003 1000 Sediment 0.0912 1.3e+004 0 Persistence Time: 1.34e+003 hr
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