Try beta.chemspider
1,3-Dimethyl-5-phenyl-5,11-dihydro-1H-indeno[2',1':5,6]pyrido[2,3-d]pyrimidine-2,4,6(3H)-trione
Cn1c2c(c(=O)n(c1=O)C)C(C3=C(N2)c4ccccc4C3=O)c5ccccc5
InChI=1S/C22H17N3O3/c1-24-20-17(21(27)25(2)22(24)28)15(12-8-4-3-5-9-12)16-18(23-20)13-10-6-7-11-14(13)19(16)26/h3-11,15,23H,1-2H3
DCMLCRHDZHXHBN-UHFFFAOYSA-N
CSID:2160228, http://www.chemspider.com/Chemical-Structure.2160228.html (accessed 03:53, Jul 6, 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) = 2.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 606.65 (Adapted Stein & Brown method) Melting Pt (deg C): 262.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.24E-013 (Modified Grain method) Subcooled liquid VP: 4.94E-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): 39.09 log Kow used: 2.42 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.3644 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Imides Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.23E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.550E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.42 (KowWin est) Log Kaw used: -14.299 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.719 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9142 Biowin2 (Non-Linear Model) : 0.6831 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3275 (weeks-months) Biowin4 (Primary Survey Model) : 3.2693 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1767 Biowin6 (MITI Non-Linear Model): 0.0019 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2597 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): 6.59E-009 Pa (4.94E-011 mm Hg) Log Koa (Koawin est ): 16.719 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 455 Octanol/air (Koa) model: 1.29E+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 = 111.3122 E-12 cm3/molecule-sec Half-Life = 0.096 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.153 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 14.787499 E-17 cm3/molecule-sec Half-Life = 0.077 Days (at 7E11 mol/cm3) Half-Life = 1.860 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 : 8936 Log Koc: 3.951 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 = 0.326 (BCF = 2.12) log Kow used: 2.42 (estimated) Volatilization from Water: Henry LC: 1.23E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.173E+012 hours (3.822E+011 days) Half-Life from Model Lake : 1.001E+014 hours (4.17E+012 days) Removal In Wastewater Treatment: Total removal: 2.89 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.79 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 3.38e-005 1.03 1000 Water 16.9 900 1000 Soil 83 1.8e+003 1000 Sediment 0.12 8.1e+003 0 Persistence Time: 1.62e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight