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2-[(3-Amino-4-oxo-3,4-dihydro-2-quinazolinyl)sulfanyl]-N-(2-phenylethyl)acetamide
c1ccc(cc1)CCNC(=O)CSc2nc3ccccc3c(=O)n2N
InChI=1S/C18H18N4O2S/c19-22-17(24)14-8-4-5-9-15(14)21-18(22)25-12-16(23)20-11-10-13-6-2-1-3-7-13/h1-9H,10-12,19H2,(H,20,23)
ZNBYQXWIYXNPFJ-UHFFFAOYSA-N
CSID:858255, http://www.chemspider.com/Chemical-Structure.858255.html (accessed 06:16, May 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) = 0.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 598.03 (Adapted Stein & Brown method) Melting Pt (deg C): 258.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.34E-013 (Modified Grain method) Subcooled liquid VP: 8.3E-011 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): 1186 log Kow used: 0.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 65643 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.22E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.201E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.81 (KowWin est) Log Kaw used: -16.424 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.234 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9717 Biowin2 (Non-Linear Model) : 0.9545 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3089 (weeks-months) Biowin4 (Primary Survey Model) : 3.4782 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4715 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4423 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): 1.11E-008 Pa (8.3E-011 mm Hg) Log Koa (Koawin est ): 17.234 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 271 Octanol/air (Koa) model: 4.21E+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 = 39.4869 E-12 cm3/molecule-sec Half-Life = 0.271 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.250 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 : 6.653E+004 Log Koc: 4.823 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: 0.81 (estimated) Volatilization from Water: Henry LC: 9.22E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.195E+015 hours (4.981E+013 days) Half-Life from Model Lake : 1.304E+016 hours (5.434E+014 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 2.32e-007 6.5 1000 Water 42.5 900 1000 Soil 57.4 1.8e+003 1000 Sediment 0.0868 8.1e+003 0 Persistence Time: 1.03e+003 hr
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