Try beta.chemspider
2-(Butylsulfanyl)-5-(3,4-dichlorophenyl)-8,8-dimethyl-5,8,9,10-tetrahydropyrimido[4,5-b]quinoline-4,6(1H,7H)-dione
CCCCSc1[nH]c2c(c(=O)n1)C(C3=C(N2)CC(CC3=O)(C)C)c4ccc(c(c4)Cl)Cl
InChI=1S/C23H25Cl2N3O2S/c1-4-5-8-31-22-27-20-19(21(30)28-22)17(12-6-7-13(24)14(25)9-12)18-15(26-20)10-23(2,3)11-16(18)29/h6-7,9,17H,4-5,8,10-11H2,1-3H3,(H2,26,27,28,30)
SSBDKXMYNZMZSS-UHFFFAOYSA-N
CSID:3889416, http://www.chemspider.com/Chemical-Structure.3889416.html (accessed 04:23, May 21, 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) = 5.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 695.73 (Adapted Stein & Brown method) Melting Pt (deg C): 304.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.65E-016 (Modified Grain method) Subcooled liquid VP: 2.17E-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): 0.04014 log Kow used: 5.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.96854 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.588E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2948 Biowin2 (Non-Linear Model) : 0.0016 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7420 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8949 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2764 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6035 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): 2.89E-011 Pa (2.17E-013 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.04E+005 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 217.8851 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.589 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 8.531250 E-17 cm3/molecule-sec Half-Life = 0.134 Days (at 7E11 mol/cm3) Half-Life = 3.224 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 : 4.94E+006 Log Koc: 6.694 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 = 3.257 (BCF = 1809) log Kow used: 5.14 (estimated) Volatilization from Water: Henry LC: 2.59E-015 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 4.949E+011 hours (2.062E+010 days) Half-Life from Model Lake : 5.399E+012 hours (2.249E+011 days) Removal In Wastewater Treatment: Total removal: 81.68 percent Total biodegradation: 0.70 percent Total sludge adsorption: 80.97 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 0.00546 0.863 1000 Water 3.71 4.32e+003 1000 Soil 71.8 8.64e+003 1000 Sediment 24.5 3.89e+004 0 Persistence Time: 6.48e+003 hr
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