Try beta.chemspider
- 1 of 1 defined stereocentres
N-[(2S)-2-(2,4-Dioxo-1,4-dihydro-3(2H)-quinazolinyl)pentanoyl]-beta-alanine
CCC[C@@H](C(=O)NCCC(=O)O)n1c(=O)c2ccccc2[nH]c1=O
InChI=1S/C16H19N3O5/c1-2-5-12(14(22)17-9-8-13(20)21)19-15(23)10-6-3-4-7-11(10)18-16(19)24/h3-4,6-7,12H,2,5,8-9H2,1H3,(H,17,22)(H,18,24)(H,20,21)/t12-/m0/s1
NBJWWXKXBVCZOS-LBPRGKRZSA-N
CSID:1532855, http://www.chemspider.com/Chemical-Structure.1532855.html (accessed 06:00, Jul 1, 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) = 1.31 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 644.74 (Adapted Stein & Brown method) Melting Pt (deg C): 280.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.46E-015 (Modified Grain method) Subcooled liquid VP: 4.93E-012 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): 590.3 log Kow used: 1.31 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1850.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.81E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.543E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.31 (KowWin est) Log Kaw used: -18.131 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.441 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8717 Biowin2 (Non-Linear Model) : 0.8334 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7729 (weeks ) Biowin4 (Primary Survey Model) : 3.9578 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2085 Biowin6 (MITI Non-Linear Model): 0.0493 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0682 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): 6.57E-010 Pa (4.93E-012 mm Hg) Log Koa (Koawin est ): 19.441 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.56E+003 Octanol/air (Koa) model: 6.78E+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 = 64.6124 E-12 cm3/molecule-sec Half-Life = 0.166 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.986 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 : 10.06 Log Koc: 1.002 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: 1.31 (estimated) Volatilization from Water: Henry LC: 1.81E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.906E+016 hours (2.461E+015 days) Half-Life from Model Lake : 6.443E+017 hours (2.684E+016 days) Removal In Wastewater Treatment: Total removal: 1.93 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.84 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 1.41e-007 3.97 1000 Water 31.5 360 1000 Soil 68.5 720 1000 Sediment 0.0687 3.24e+003 0 Persistence Time: 633 hr
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