1-Ethyl-1,4-dihydro-7H-pyrazolo[4,3-d]pyrimidin-7-one
CCn1c2c(cn1)nc[nH]c2=O
InChI=1S/C7H8N4O/c1-2-11-6-5(3-10-11)8-4-9-7(6)12/h3-4H,2H2,1H3,(H,8,9,12)
GADJXPHMYICMLZ-UHFFFAOYSA-N
CSID:12514100, http://www.chemspider.com/Chemical-Structure.12514100.html (accessed 06:38, Apr 19, 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) = -0.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 428.22 (Adapted Stein & Brown method) Melting Pt (deg C): 179.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.24E-008 (Modified Grain method) Subcooled liquid VP: 1.7E-006 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): 4326 log Kow used: -0.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.09E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.117E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.15 (KowWin est) Log Kaw used: -9.538 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.388 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8795 Biowin2 (Non-Linear Model) : 0.9667 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7822 (weeks ) Biowin4 (Primary Survey Model) : 3.8163 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4209 Biowin6 (MITI Non-Linear Model): 0.2915 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1586 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): 0.000227 Pa (1.7E-006 mm Hg) Log Koa (Koawin est ): 9.388 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0132 Octanol/air (Koa) model: 0.0006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.323 Mackay model : 0.514 Octanol/air (Koa) model: 0.0458 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 35.2140 E-12 cm3/molecule-sec Half-Life = 0.304 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.645 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.419 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 27.03 Log Koc: 1.432 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: -0.15 (estimated) Volatilization from Water: Henry LC: 7.09E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.058E+008 hours (4.409E+006 days) Half-Life from Model Lake : 1.154E+009 hours (4.809E+007 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 0.000272 7.29 1000 Water 38.6 360 1000 Soil 61.3 720 1000 Sediment 0.0711 3.24e+003 0 Persistence Time: 581 hr
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