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3-Cyclohexyl-2-{[2-(3,4-dihydro-1(2H)-quinolinyl)-2-oxoethyl]sulfanyl}-4(3H)-quinazolinone
c1ccc2c(c1)CCCN2C(=O)CSc3nc4ccccc4c(=O)n3C5CCCCC5
InChI=1S/C25H27N3O2S/c29-23(27-16-8-10-18-9-4-7-15-22(18)27)17-31-25-26-21-14-6-5-13-20(21)24(30)28(25)19-11-2-1-3-12-19/h4-7,9,13-15,19H,1-3,8,10-12,16-17H2
SNDGHHKEAFUUCV-UHFFFAOYSA-N
CSID:914523, http://www.chemspider.com/Chemical-Structure.914523.html (accessed 04:14, 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) = 5.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 618.48 (Adapted Stein & Brown method) Melting Pt (deg C): 267.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.21E-014 (Modified Grain method) Subcooled liquid VP: 2.42E-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): 0.07219 log Kow used: 5.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.46198 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.73E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.117E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.17 (KowWin est) Log Kaw used: -11.952 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.122 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0161 Biowin2 (Non-Linear Model) : 0.9433 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0578 (months ) Biowin4 (Primary Survey Model) : 3.5645 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1145 Biowin6 (MITI Non-Linear Model): 0.0044 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9595 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): 3.23E-009 Pa (2.42E-011 mm Hg) Log Koa (Koawin est ): 17.122 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 930 Octanol/air (Koa) model: 3.25E+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 = 64.7810 E-12 cm3/molecule-sec Half-Life = 0.165 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.981 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 : 7.205E+004 Log Koc: 4.858 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 = 3.284 (BCF = 1921) log Kow used: 5.17 (estimated) Volatilization from Water: Henry LC: 2.73E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.466E+010 hours (1.861E+009 days) Half-Life from Model Lake : 4.872E+011 hours (2.03E+010 days) Removal In Wastewater Treatment: Total removal: 82.41 percent Total biodegradation: 0.71 percent Total sludge adsorption: 81.70 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 0.00613 3.96 1000 Water 5.65 1.44e+003 1000 Soil 69.5 2.88e+003 1000 Sediment 24.8 1.3e+004 0 Persistence Time: 3.57e+003 hr
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