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N-[4-(Diethylamino)phenyl]-2-{[3-(4-methylphenyl)-4-oxo-3,4-dihydro-2-quinazolinyl]sulfanyl}acetamide
CCN(CC)c1ccc(cc1)NC(=O)CSc2nc3ccccc3c(=O)n2c4ccc(cc4)C
InChI=1S/C27H28N4O2S/c1-4-30(5-2)21-16-12-20(13-17-21)28-25(32)18-34-27-29-24-9-7-6-8-23(24)26(33)31(27)22-14-10-19(3)11-15-22/h6-17H,4-5,18H2,1-3H3,(H,28,32)
TUMSWNFXCBTFCZ-UHFFFAOYSA-N
CSID:1512672, http://www.chemspider.com/Chemical-Structure.1512672.html (accessed 20:11, May 15, 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) = 5.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 697.50 (Adapted Stein & Brown method) Melting Pt (deg C): 304.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.44E-016 (Modified Grain method) Subcooled liquid VP: 1.95E-013 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): 0.01582 log Kow used: 5.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00028296 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.24E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.660E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.66 (KowWin est) Log Kaw used: -14.473 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.133 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7923 Biowin2 (Non-Linear Model) : 0.5086 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7167 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2202 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2363 Biowin6 (MITI Non-Linear Model): 0.0008 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.9726 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): 2.6E-011 Pa (1.95E-013 mm Hg) Log Koa (Koawin est ): 20.133 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.15E+005 Octanol/air (Koa) model: 3.33E+007 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 = 118.0122 E-12 cm3/molecule-sec Half-Life = 0.091 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.088 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 : 1.71E+006 Log Koc: 6.233 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 = 3.656 (BCF = 4524) log Kow used: 5.66 (estimated) Volatilization from Water: Henry LC: 8.24E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.545E+013 hours (6.436E+011 days) Half-Life from Model Lake : 1.685E+014 hours (7.021E+012 days) Removal In Wastewater Treatment: Total removal: 89.99 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.24 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 0.000939 2.18 1000 Water 1.73 4.32e+003 1000 Soil 66.2 8.64e+003 1000 Sediment 32.1 3.89e+004 0 Persistence Time: 1.13e+004 hr
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