Try beta.chemspider
3-Methyl-1,9-diphenyl-1H-pyrazolo[4',3':5,6]pyrido[2,3-d]pyrimidine-5,7(6H,9H)-dione
Cc1c2cc-3c(=O)[nH]c(=O)nc3n(c2n(n1)c4ccccc4)c5ccccc5
InChI=1S/C21H15N5O2/c1-13-16-12-17-18(22-21(28)23-19(17)27)25(14-8-4-2-5-9-14)20(16)26(24-13)15-10-6-3-7-11-15/h2-12H,1H3,(H,23,27,28)
BIDBWXGCZOFSHI-UHFFFAOYSA-N
CSID:1437260, http://www.chemspider.com/Chemical-Structure.1437260.html (accessed 01:32, 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) = 3.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 662.63 (Adapted Stein & Brown method) Melting Pt (deg C): 288.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.97E-015 (Modified Grain method) Subcooled liquid VP: 1.66E-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): 10.06 log Kow used: 3.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.214 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.10E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.518E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.13 (KowWin est) Log Kaw used: -15.897 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.027 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8825 Biowin2 (Non-Linear Model) : 0.8742 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3520 (weeks-months) Biowin4 (Primary Survey Model) : 3.2561 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2570 Biowin6 (MITI Non-Linear Model): 0.0014 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1271 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): 2.21E-010 Pa (1.66E-012 mm Hg) Log Koa (Koawin est ): 19.027 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.36E+004 Octanol/air (Koa) model: 2.61E+006 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 = 217.4931 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.590 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 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 : 1.562E+005 Log Koc: 5.194 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 = 1.709 (BCF = 51.17) log Kow used: 3.13 (estimated) Volatilization from Water: Henry LC: 3.1E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.63E+014 hours (1.512E+013 days) Half-Life from Model Lake : 3.96E+015 hours (1.65E+014 days) Removal In Wastewater Treatment: Total removal: 6.96 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.83 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 2.65e-005 1.08 1000 Water 12.4 900 1000 Soil 87.2 1.8e+003 1000 Sediment 0.379 8.1e+003 0 Persistence Time: 1.8e+003 hr
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