Try beta.chemspider
5-(4-Methoxybenzyl)-4-oxo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylic acid
COc1ccc(cc1)CN2CCn3c(cc(n3)C(=O)O)C2=O
InChI=1S/C15H15N3O4/c1-22-11-4-2-10(3-5-11)9-17-6-7-18-13(14(17)19)8-12(16-18)15(20)21/h2-5,8H,6-7,9H2,1H3,(H,20,21)
KUYNHQUMVLCYFW-UHFFFAOYSA-N
CSID:1216427, http://www.chemspider.com/Chemical-Structure.1216427.html (accessed 18:00, 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) = 1.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 497.23 (Adapted Stein & Brown method) Melting Pt (deg C): 211.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.38E-010 (Modified Grain method) Subcooled liquid VP: 3.23E-008 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): 582 log Kow used: 1.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 702.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.61E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.302E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.54 (KowWin est) Log Kaw used: -15.568 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.108 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1230 Biowin2 (Non-Linear Model) : 0.9977 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5089 (weeks-months) Biowin4 (Primary Survey Model) : 3.7033 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5398 Biowin6 (MITI Non-Linear Model): 0.3657 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0923 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): 4.31E-006 Pa (3.23E-008 mm Hg) Log Koa (Koawin est ): 17.108 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.697 Octanol/air (Koa) model: 3.15E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.962 Mackay model : 0.982 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 56.3763 E-12 cm3/molecule-sec Half-Life = 0.190 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.277 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.972 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 27.61 Log Koc: 1.441 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: 1.54 (estimated) Volatilization from Water: Henry LC: 6.61E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.537E+014 hours (6.406E+012 days) Half-Life from Model Lake : 1.677E+015 hours (6.989E+013 days) Removal In Wastewater Treatment: Total removal: 1.99 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.89 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 2.94e-009 4.55 1000 Water 32.1 900 1000 Soil 67.8 1.8e+003 1000 Sediment 0.0831 8.1e+003 0 Persistence Time: 1.21e+003 hr
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