Try beta.chemspider
1,3,8,8-Tetramethyl-5-(3,4,5-trimethoxyphenyl)-5,8,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6(1H,3H,7H)-trione
CC1(CC2=C(C(c3c(n(c(=O)n(c3=O)C)C)N2)c4cc(c(c(c4)OC)OC)OC)C(=O)C1)C
InChI=1S/C24H29N3O6/c1-24(2)10-13-18(14(28)11-24)17(12-8-15(31-5)20(33-7)16(9-12)32-6)19-21(25-13)26(3)23(30)27(4)22(19)29/h8-9,17,25H,10-11H2,1-7H3
CERUZWAKKIVHGP-UHFFFAOYSA-N
CSID:11961554, http://www.chemspider.com/Chemical-Structure.11961554.html (accessed 13:06, Apr 23, 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) = 1.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 645.18 (Adapted Stein & Brown method) Melting Pt (deg C): 280.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.21E-015 (Modified Grain method) Subcooled liquid VP: 4.8E-012 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): 51.78 log Kow used: 1.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.078962 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides 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]: 8.346E-017 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) : 0.8040 Biowin2 (Non-Linear Model) : 0.8437 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7087 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1777 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1770 Biowin6 (MITI Non-Linear Model): 0.0132 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4252 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): 6.4E-010 Pa (4.8E-012 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.69E+003 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 = 337.9150 E-12 cm3/molecule-sec Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.790 Min Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 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 : 9943 Log Koc: 3.998 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 = 0.584 (BCF = 3.838) log Kow used: 1.67 (estimated) Volatilization from Water: Henry LC: 8.35E-017 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 1.497E+013 hours (6.239E+011 days) Half-Life from Model Lake : 1.633E+014 hours (6.806E+012 days) Removal In Wastewater Treatment: Total removal: 2.03 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.94 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 0.000182 0.631 1000 Water 32.8 4.32e+003 1000 Soil 67.1 8.64e+003 1000 Sediment 0.096 3.89e+004 0 Persistence Time: 2.29e+003 hr
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