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N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-9-methyl-4-oxo-4H-pyrido[1,2-a]thieno[2,3-d]pyrimidine-2-carboxamide
Cc1cccn2c1nc3c(c2=O)cc(s3)C(=O)Nc4ccc5c(c4)OCCO5
InChI=1S/C20H15N3O4S/c1-11-3-2-6-23-17(11)22-19-13(20(23)25)10-16(28-19)18(24)21-12-4-5-14-15(9-12)27-8-7-26-14/h2-6,9-10H,7-8H2,1H3,(H,21,24)
INCHWMKPSNIBGZ-UHFFFAOYSA-N
CSID:3553291, http://www.chemspider.com/Chemical-Structure.3553291.html (accessed 17:43, May 16, 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) = -0.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 622.11 (Adapted Stein & Brown method) Melting Pt (deg C): 269.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.98E-014 (Modified Grain method) Subcooled liquid VP: 1.95E-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): 508.2 log Kow used: -0.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 77543 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.73E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.054E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.57 (KowWin est) Log Kaw used: -11.400 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.830 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2858 Biowin2 (Non-Linear Model) : 0.0171 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2040 (months ) Biowin4 (Primary Survey Model) : 3.6715 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1189 Biowin6 (MITI Non-Linear Model): 0.0014 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6484 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): 2.6E-009 Pa (1.95E-011 mm Hg) Log Koa (Koawin est ): 10.830 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.15E+003 Octanol/air (Koa) model: 0.0166 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.57 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 403.5171 E-12 cm3/molecule-sec Half-Life = 0.027 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.085 Min Ozone Reaction: OVERALL Ozone Rate Constant = 10.800000 E-17 cm3/molecule-sec Half-Life = 0.106 Days (at 7E11 mol/cm3) Half-Life = 2.547 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 : 786.3 Log Koc: 2.896 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 = 0.500 (BCF = 3.162) log Kow used: -0.57 (estimated) Volatilization from Water: Henry LC: 9.73E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.194E+010 hours (4.973E+008 days) Half-Life from Model Lake : 1.302E+011 hours (5.425E+009 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.0246 0.509 1000 Water 54.1 1.44e+003 1000 Soil 45.7 2.88e+003 1000 Sediment 0.105 1.3e+004 0 Persistence Time: 800 hr
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