Ethyl 2-[(diethoxyphosphorothioyl)oxy]-5-methylpyrazolo[1,5-a]pyrimidine-6-carboxylate
CCOC(=O)c1cn2c(cc(n2)OP(=S)(OCC)OCC)nc1C
InChI=1S/C14H20N3O5PS/c1-5-19-14(18)11-9-17-12(15-10(11)4)8-13(16-17)22-23(24,20-6-2)21-7-3/h8-9H,5-7H2,1-4H3
JOOMJVFZQRQWKR-UHFFFAOYSA-N
CSID:24247, http://www.chemspider.com/Chemical-Structure.24247.html (accessed 06:47, Mar 29, 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) = 3.53 Log Kow (Exper. database match) = 3.80 Exper. Ref: Tomlin,C (1994) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 453.92 (Adapted Stein & Brown method) Melting Pt (deg C): 87.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.27E-007 (Modified Grain method) MP (exp database): 51 deg C Subcooled liquid VP: 3.93E-007 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): 2.54 log Kow used: 3.80 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 4.2 mg/L (20 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 614.19 mg/L Wat Sol (Exper. database match) = 4.20 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Esters (phosphate) Nearest analog analysis: pesticides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.21E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.391E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.80 (exp database) Log Kaw used: -10.306 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.106 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1126 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5932 (weeks-months) Biowin4 (Primary Survey Model) : 3.9348 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3072 Biowin6 (MITI Non-Linear Model): 0.0583 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8116 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): 5.24E-005 Pa (3.93E-007 mm Hg) Log Koa (Koawin est ): 14.106 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0573 Octanol/air (Koa) model: 31.3 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.674 Mackay model : 0.821 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 113.7373 E-12 cm3/molecule-sec Half-Life = 0.094 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.128 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.747 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 155.9 Log Koc: 2.193 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.776E-002 L/mol-sec Kb Half-Life at pH 8: 212.462 days Kb Half-Life at pH 7: 5.817 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.226 (BCF = 168.3) log Kow used: 3.80 (expkow database) Volatilization from Water: Henry LC: 1.21E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.35E+008 hours (3.896E+007 days) Half-Life from Model Lake : 1.02E+010 hours (4.25E+008 days) Removal In Wastewater Treatment: Total removal: 21.84 percent Total biodegradation: 0.25 percent Total sludge adsorption: 21.58 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 1.72e-005 2.26 1000 Water 11.2 900 1000 Soil 87.2 1.8e+003 1000 Sediment 1.65 8.1e+003 0 Persistence Time: 1.87e+003 hr
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