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N-(2-Chlorophenyl)-N~2~-{[(3-cyclohexyl-4-oxo-3,4-dihydro-2-quinazolinyl)sulfanyl]acetyl}-N~2~-methylglycinamide
CN(CC(=O)Nc1ccccc1Cl)C(=O)CSc2nc3ccccc3c(=O)n2C4CCCCC4
InChI=1S/C25H27ClN4O3S/c1-29(15-22(31)27-21-14-8-6-12-19(21)26)23(32)16-34-25-28-20-13-7-5-11-18(20)24(33)30(25)17-9-3-2-4-10-17/h5-8,11-14,17H,2-4,9-10,15-16H2,1H3,(H,27,31)
XDEQNVICCVHWOY-UHFFFAOYSA-N
CSID:3973544, http://www.chemspider.com/Chemical-Structure.3973544.html (accessed 20:27, May 17, 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) = 3.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 728.08 (Adapted Stein & Brown method) Melting Pt (deg C): 319.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.43E-017 (Modified Grain method) Subcooled liquid VP: 2.94E-014 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): 1.387 log Kow used: 3.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.5489 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.24E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.770E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.18 (KowWin est) Log Kaw used: -18.038 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.218 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9580 Biowin2 (Non-Linear Model) : 0.8788 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7271 (recalcitrant) Biowin4 (Primary Survey Model) : 3.5787 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1104 Biowin6 (MITI Non-Linear Model): 0.0014 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6215 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): 3.92E-012 Pa (2.94E-014 mm Hg) Log Koa (Koawin est ): 21.218 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.65E+005 Octanol/air (Koa) model: 4.06E+008 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 = 64.4366 E-12 cm3/molecule-sec Half-Life = 0.166 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.992 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 : 3.702E+004 Log Koc: 4.568 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 = 1.752 (BCF = 56.46) log Kow used: 3.18 (estimated) Volatilization from Water: Henry LC: 2.24E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.839E+016 hours (2.433E+015 days) Half-Life from Model Lake : 6.37E+017 hours (2.654E+016 days) Removal In Wastewater Treatment: Total removal: 7.55 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.41 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 3.4e-006 3.98 1000 Water 5.86 4.32e+003 1000 Soil 93.9 8.64e+003 1000 Sediment 0.264 3.89e+004 0 Persistence Time: 6.97e+003 hr
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