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2-[(6-Ethyl-2-phenyl-4-quinazolinyl)sulfanyl]-N-(3-methylbutyl)acetamide
CCc1ccc2c(c1)c(nc(n2)c3ccccc3)SCC(=O)NCCC(C)C
InChI=1S/C23H27N3OS/c1-4-17-10-11-20-19(14-17)23(28-15-21(27)24-13-12-16(2)3)26-22(25-20)18-8-6-5-7-9-18/h5-11,14,16H,4,12-13,15H2,1-3H3,(H,24,27)
OCUARNUOYBILLZ-UHFFFAOYSA-N
CSID:2477825, http://www.chemspider.com/Chemical-Structure.2477825.html (accessed 05:41, Jun 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) = 5.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 593.43 (Adapted Stein & Brown method) Melting Pt (deg C): 256.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.28E-013 (Modified Grain method) Subcooled liquid VP: 1.09E-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): 0.09302 log Kow used: 5.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.46975 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.76E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.826E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.34 (KowWin est) Log Kaw used: -11.813 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.153 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9531 Biowin2 (Non-Linear Model) : 0.9233 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2224 (months ) Biowin4 (Primary Survey Model) : 3.4217 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2232 Biowin6 (MITI Non-Linear Model): 0.0028 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7254 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): 1.45E-008 Pa (1.09E-010 mm Hg) Log Koa (Koawin est ): 17.153 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 206 Octanol/air (Koa) model: 3.49E+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 = 32.0105 E-12 cm3/molecule-sec Half-Life = 0.334 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.010 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 : 8.602E+005 Log Koc: 5.935 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 = 3.409 (BCF = 2565) log Kow used: 5.34 (estimated) Volatilization from Water: Henry LC: 3.76E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.089E+010 hours (1.287E+009 days) Half-Life from Model Lake : 3.37E+011 hours (1.404E+010 days) Removal In Wastewater Treatment: Total removal: 85.90 percent Total biodegradation: 0.73 percent Total sludge adsorption: 85.17 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 0.00178 8.02 1000 Water 4.75 1.44e+003 1000 Soil 65.5 2.88e+003 1000 Sediment 29.7 1.3e+004 0 Persistence Time: 3.97e+003 hr
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