Try beta.chemspider
2-(Allylsulfanyl)-5-[3-(benzyloxy)phenyl]-8,8-dimethyl-5,8,9,10-tetrahydropyrimido[4,5-b]quinoline-4,6(1H,7H)-dione
CC1(CC2=C(C(c3c([nH]c(nc3=O)SCC=C)N2)c4cccc(c4)OCc5ccccc5)C(=O)C1)C
InChI=1S/C29H29N3O3S/c1-4-13-36-28-31-26-25(27(34)32-28)23(24-21(30-26)15-29(2,3)16-22(24)33)19-11-8-12-20(14-19)35-17-18-9-6-5-7-10-18/h4-12,14,23H,1,13,15-17H2,2-3H3,(H2,30,31,32,34)
DTBJOKMPLGEHEC-UHFFFAOYSA-N
CSID:4233951, http://www.chemspider.com/Chemical-Structure.4233951.html (accessed 21:04, May 5, 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) = 5.83 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 742.99 (Adapted Stein & Brown method) Melting Pt (deg C): 326.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.6E-018 (Modified Grain method) Subcooled liquid VP: 1.16E-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): 0.0005973 log Kow used: 5.83 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00079049 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.56E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.053E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.83 (KowWin est) Log Kaw used: -19.729 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 25.559 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4140 Biowin2 (Non-Linear Model) : 0.0285 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6168 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8578 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4973 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2334 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): 1.55E-012 Pa (1.16E-014 mm Hg) Log Koa (Koawin est ): 25.559 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.94E+006 Octanol/air (Koa) model: 8.89E+012 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 = 85.5303 E-12 cm3/molecule-sec Half-Life = 0.125 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.501 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs 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 : 9.58E+006 Log Koc: 6.981 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 = 3.788 (BCF = 6138) log Kow used: 5.83 (estimated) Volatilization from Water: Henry LC: 4.56E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.867E+018 hours (1.195E+017 days) Half-Life from Model Lake : 3.128E+019 hours (1.303E+018 days) Removal In Wastewater Treatment: Total removal: 91.27 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.51 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 1.03e-007 2.65 1000 Water 1.42 4.32e+003 1000 Soil 63.6 8.64e+003 1000 Sediment 35 3.89e+004 0 Persistence Time: 1.24e+004 hr
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