Try beta.chemspider
N-[3-(4-Oxo-3(4H)-quinazolinyl)propanoyl]-beta-alanine
c1ccc2c(c1)c(=O)n(cn2)CCC(=O)NCCC(=O)O
InChI=1S/C14H15N3O4/c18-12(15-7-5-13(19)20)6-8-17-9-16-11-4-2-1-3-10(11)14(17)21/h1-4,9H,5-8H2,(H,15,18)(H,19,20)
LWFTXLYBXLNZGK-UHFFFAOYSA-N
CSID:1433066, http://www.chemspider.com/Chemical-Structure.1433066.html (accessed 11:22, May 13, 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) = -0.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 544.89 (Adapted Stein & Brown method) Melting Pt (deg C): 233.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.12E-011 (Modified Grain method) Subcooled liquid VP: 1.97E-009 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): 1737 log Kow used: -0.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.56E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.454E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.47 (KowWin est) Log Kaw used: -15.643 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.173 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1028 Biowin2 (Non-Linear Model) : 0.9928 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8161 (weeks ) Biowin4 (Primary Survey Model) : 4.2268 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5289 Biowin6 (MITI Non-Linear Model): 0.2993 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3512 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 2.63E-007 Pa (1.97E-009 mm Hg) Log Koa (Koawin est ): 15.173 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 11.4 Octanol/air (Koa) model: 366 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 51.4610 E-12 cm3/molecule-sec Half-Life = 0.208 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.494 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 70.09 Log Koc: 1.846 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 = 0.500 (BCF = 3.162) log Kow used: -0.47 (estimated) Volatilization from Water: Henry LC: 5.56E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.791E+014 hours (7.463E+012 days) Half-Life from Model Lake : 1.954E+015 hours (8.141E+013 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 9.11e-008 4.99 1000 Water 38.8 360 1000 Soil 61.1 720 1000 Sediment 0.0712 3.24e+003 0 Persistence Time: 580 hr
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