O,O-Diethyl O-(1-phenyl-1H-1,2,4-triazol-3-yl) phosphorothioate
CCOP(=S)(OCC)Oc1ncn(n1)c2ccccc2
InChI=1S/C12H16N3O3PS/c1-3-16-19(20,17-4-2)18-12-13-10-15(14-12)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3
AMFGTOFWMRQMEM-UHFFFAOYSA-N
CSID:29847, http://www.chemspider.com/Chemical-Structure.29847.html (accessed 17:37, May 29, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.92 Log Kow (Exper. database match) = 3.34 Exper. Ref: Tomlin,C (1997) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 408.68 (Adapted Stein & Brown method) Melting Pt (deg C): 87.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.11E-006 (Modified Grain method) MP (exp database): 3.5 deg C VP (exp database): 2.90E-06 mm Hg at 30 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 14.41 log Kow used: 3.34 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 39 mg/L (20 deg C) Exper. Ref: TOMLIN,C (1997); pH 7 Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 113.51 mg/L Wat Sol (Exper. database match) = 39.00 Exper. Ref: TOMLIN,C (1997); pH 7 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 : 7.74E-011 atm-m3/mole Group Method: Incomplete Exper Database: 4.84E-08 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.462E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.34 (exp database) Log Kaw used: -5.704 (exp database) Log Koa (KOAWIN v1.10 estimate): 9.044 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0404 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6825 (weeks-months) Biowin4 (Primary Survey Model) : 3.8659 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0837 Biowin6 (MITI Non-Linear Model): 0.0225 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9015 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): 0.000387 Pa (2.9E-006 mm Hg) Log Koa (Koawin est ): 9.044 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00776 Octanol/air (Koa) model: 0.000272 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.219 Mackay model : 0.383 Octanol/air (Koa) model: 0.0213 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 95.2013 E-12 cm3/molecule-sec Half-Life = 0.112 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.348 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.301 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.159E+004 Log Koc: 4.500 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 = 1.872 (BCF = 74.44) log Kow used: 3.34 (expkow database) Volatilization from Water: Henry LC: 4.84E-008 atm-m3/mole (Henry experimental database) Half-Life from Model River: 2.141E+004 hours (892.2 days) Half-Life from Model Lake : 2.338E+005 hours (9740 days) Removal In Wastewater Treatment: Total removal: 9.88 percent Total biodegradation: 0.16 percent Total sludge adsorption: 9.72 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 0.0896 2.7 1000 Water 16.9 900 1000 Soil 82.2 1.8e+003 1000 Sediment 0.838 8.1e+003 0 Persistence Time: 1.17e+003 hr
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