Try beta.chemspider
2-(3,4-Dihydro-2(1H)-isoquinolinylcarbonyl)-1,9-dimethylpyrido[1,2-a]pyrrolo[2,3-d]pyrimidin-4(1H)-one
Cc1cccn2c1nc3c(c2=O)cc(n3C)C(=O)N4CCc5ccccc5C4
InChI=1S/C22H20N4O2/c1-14-6-5-10-26-19(14)23-20-17(21(26)27)12-18(24(20)2)22(28)25-11-9-15-7-3-4-8-16(15)13-25/h3-8,10,12H,9,11,13H2,1-2H3
BUDLSDGEDFSDPV-UHFFFAOYSA-N
CSID:2494291, http://www.chemspider.com/Chemical-Structure.2494291.html (accessed 08:17, Jun 17, 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) = 1.98 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 552.85 (Adapted Stein & Brown method) Melting Pt (deg C): 237.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.29E-012 (Modified Grain method) Subcooled liquid VP: 1.23E-009 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): 91.75 log Kow used: 1.98 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 100.81 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.47E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.369E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.98 (KowWin est) Log Kaw used: -13.515 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.495 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0447 Biowin2 (Non-Linear Model) : 0.9750 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1907 (months ) Biowin4 (Primary Survey Model) : 3.6513 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1768 Biowin6 (MITI Non-Linear Model): 0.0031 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4057 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): 1.64E-007 Pa (1.23E-009 mm Hg) Log Koa (Koawin est ): 15.495 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 18.3 Octanol/air (Koa) model: 767 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 150.8632 E-12 cm3/molecule-sec Half-Life = 0.071 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.851 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 5.265000 E-17 cm3/molecule-sec Half-Life = 0.218 Days (at 7E11 mol/cm3) Half-Life = 5.224 Hrs Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.734E+005 Log Koc: 5.239 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 = 0.821 (BCF = 6.623) log Kow used: 1.98 (estimated) Volatilization from Water: Henry LC: 7.47E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.515E+012 hours (6.311E+010 days) Half-Life from Model Lake : 1.652E+013 hours (6.885E+011 days) Removal In Wastewater Treatment: Total removal: 2.23 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.13 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 6.19e-006 1.28 1000 Water 23.6 1.44e+003 1000 Soil 76.3 2.88e+003 1000 Sediment 0.091 1.3e+004 0 Persistence Time: 1.88e+003 hr
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