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- Double-bond stereo
(2E)-3-[6-(Methylsulfanyl)-4-oxo-3(4H)-quinazolinyl]acrylic acid
CSc1ccc2c(c1)c(=O)n(cn2)/C=C/C(=O)O
InChI=1S/C12H10N2O3S/c1-18-8-2-3-10-9(6-8)12(17)14(7-13-10)5-4-11(15)16/h2-7H,1H3,(H,15,16)/b5-4+
VHFPVEGFRVEDBK-SNAWJCMRSA-N
CSID:4940159, http://www.chemspider.com/Chemical-Structure.4940159.html (accessed 09:42, 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) = 0.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 462.28 (Adapted Stein & Brown method) Melting Pt (deg C): 194.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.97E-009 (Modified Grain method) Subcooled liquid VP: 2.43E-007 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): 3078 log Kow used: 0.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8847.7 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 : 1.92E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.451E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.96 (KowWin est) Log Kaw used: -14.105 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.065 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9055 Biowin2 (Non-Linear Model) : 0.9321 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9300 (weeks ) Biowin4 (Primary Survey Model) : 4.0603 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2895 Biowin6 (MITI Non-Linear Model): 0.0619 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0185 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): 3.24E-005 Pa (2.43E-007 mm Hg) Log Koa (Koawin est ): 15.065 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0926 Octanol/air (Koa) model: 285 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.77 Mackay model : 0.881 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 42.1913 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 43.7873 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 3.042 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 2.931 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.087500 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec [Trans-] Half-Life = 13.097 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 6.549 Days (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.825 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 100.9 Log Koc: 2.004 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: 0.96 (estimated) Volatilization from Water: Henry LC: 1.92E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.939E+012 hours (2.058E+011 days) Half-Life from Model Lake : 5.387E+013 hours (2.245E+012 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 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 2.47e-008 5.97 1000 Water 34.9 360 1000 Soil 65 720 1000 Sediment 0.0694 3.24e+003 0 Persistence Time: 607 hr
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