Try beta.chemspider
2-(1,4-Dioxa-8-azaspiro[4.5]dec-8-ylcarbonyl)-1,9-dimethylpyrido[1,2-a]pyrrolo[2,3-d]pyrimidin-4(1H)-one
Cc1cccn2c1nc3c(c2=O)cc(n3C)C(=O)N4CCC5(CC4)OCCO5
InChI=1S/C20H22N4O4/c1-13-4-3-7-24-16(13)21-17-14(18(24)25)12-15(22(17)2)19(26)23-8-5-20(6-9-23)27-10-11-28-20/h3-4,7,12H,5-6,8-11H2,1-2H3
IDSISCFUMKTLTR-UHFFFAOYSA-N
CSID:2491511, http://www.chemspider.com/Chemical-Structure.2491511.html (accessed 18:34, 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) = 1.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 543.64 (Adapted Stein & Brown method) Melting Pt (deg C): 232.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.22E-011 (Modified Grain method) Subcooled liquid VP: 2.12E-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): 281.1 log Kow used: 1.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15769 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.94E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.190E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.33 (KowWin est) Log Kaw used: -15.615 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.945 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1067 Biowin2 (Non-Linear Model) : 0.0036 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0140 (months ) Biowin4 (Primary Survey Model) : 3.5325 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0412 Biowin6 (MITI Non-Linear Model): 0.0072 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3436 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): 2.83E-007 Pa (2.12E-009 mm Hg) Log Koa (Koawin est ): 16.945 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 10.6 Octanol/air (Koa) model: 2.16E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 161.7041 E-12 cm3/molecule-sec Half-Life = 0.066 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.794 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): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 481.8 Log Koc: 2.683 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 = 0.327 (BCF = 2.125) log Kow used: 1.33 (estimated) Volatilization from Water: Henry LC: 5.94E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.93E+014 hours (8.042E+012 days) Half-Life from Model Lake : 2.106E+015 hours (8.773E+013 days) Removal In Wastewater Treatment: Total removal: 1.93 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.84 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 3.74e-008 1.22 1000 Water 38.1 1.44e+003 1000 Soil 61.8 2.88e+003 1000 Sediment 0.0901 1.3e+004 0 Persistence Time: 1.4e+003 hr
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