Try beta.chemspider
- Charge
- 1 of 1 defined stereocentres
(2S)-4-(Methylsulfanyl)-2-{[3-(4-oxo-3(4H)-quinazolinyl)propanoyl]amino}butanoate
CSCC[C@@H](C(=O)[O-])NC(=O)CCn1cnc2ccccc2c1=O
InChI=1S/C16H19N3O4S/c1-24-9-7-13(16(22)23)18-14(20)6-8-19-10-17-12-5-3-2-4-11(12)15(19)21/h2-5,10,13H,6-9H2,1H3,(H,18,20)(H,22,23)/p-1/t13-/m0/s1
CVZIQNSKKCTTJB-ZDUSSCGKSA-M
CSID:1402666, http://www.chemspider.com/Chemical-Structure.1402666.html (accessed 15:45, Jun 28, 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) = 0.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 594.36 (Adapted Stein & Brown method) Melting Pt (deg C): 256.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.06E-013 (Modified Grain method) Subcooled liquid VP: 1.03E-010 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): 2544 log Kow used: 0.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.828e+005 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 : 1.57E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.530E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.46 (KowWin est) Log Kaw used: -16.193 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.653 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0742 Biowin2 (Non-Linear Model) : 0.9833 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6832 (weeks-months) Biowin4 (Primary Survey Model) : 4.1401 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2998 Biowin6 (MITI Non-Linear Model): 0.0650 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5966 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): 1.37E-008 Pa (1.03E-010 mm Hg) Log Koa (Koawin est ): 16.653 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 218 Octanol/air (Koa) model: 1.1E+004 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 = 66.3614 E-12 cm3/molecule-sec Half-Life = 0.161 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.934 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 413 Log Koc: 2.616 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: 0.46 (estimated) Volatilization from Water: Henry LC: 1.57E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.971E+014 hours (2.904E+013 days) Half-Life from Model Lake : 7.604E+015 hours (3.169E+014 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 3.23e-007 3.87 1000 Water 44.6 900 1000 Soil 55.4 1.8e+003 1000 Sediment 0.088 8.1e+003 0 Persistence Time: 998 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight