Try beta.chemspider
5-(5-Acetyl-2-ethoxyphenyl)-1-methyl-3-propyl-1,6-dihydro-7H-pyrazolo[4,3-d]pyrimidin-7-one
CCCc1c2c(c(=O)[nH]c(n2)c3cc(ccc3OCC)C(=O)C)n(n1)C
InChI=1S/C19H22N4O3/c1-5-7-14-16-17(23(4)22-14)19(25)21-18(20-16)13-10-12(11(3)24)8-9-15(13)26-6-2/h8-10H,5-7H2,1-4H3,(H,20,21,25)
YJBDHZKAVGNHET-UHFFFAOYSA-N
CSID:13626362, http://www.chemspider.com/Chemical-Structure.13626362.html (accessed 06:18, Jun 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) = 3.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 615.71 (Adapted Stein & Brown method) Melting Pt (deg C): 266.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.39E-014 (Modified Grain method) Subcooled liquid VP: 2.86E-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): 5.817 log Kow used: 3.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 295.76 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.20E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.123E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.51 (KowWin est) Log Kaw used: -14.309 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.819 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9824 Biowin2 (Non-Linear Model) : 0.9543 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2063 (months ) Biowin4 (Primary Survey Model) : 3.5282 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1668 Biowin6 (MITI Non-Linear Model): 0.0296 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6201 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): 3.81E-009 Pa (2.86E-011 mm Hg) Log Koa (Koawin est ): 17.819 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 787 Octanol/air (Koa) model: 1.62E+005 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 = 73.8932 E-12 cm3/molecule-sec Half-Life = 0.145 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.737 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 1165 Log Koc: 3.066 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 = 1.166 (BCF = 14.64) log Kow used: 3.51 (estimated) Volatilization from Water: Henry LC: 1.2E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.185E+012 hours (3.827E+011 days) Half-Life from Model Lake : 1.002E+014 hours (4.175E+012 days) Removal In Wastewater Treatment: Total removal: 13.26 percent Total biodegradation: 0.19 percent Total sludge adsorption: 13.08 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 3.32e-005 3.47 1000 Water 9.18 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.811 1.3e+004 0 Persistence Time: 2.83e+003 hr
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