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Phosphorohydrazidothioic acid, N'-[(4-oxo-4H-1-benzopyran-3-yl)methylene]-, O,O-diethyl ester
CCOP(=S)(NN=Cc1coc2ccccc2c1=O)OCC
InChI=1S/C14H17N2O4PS/c1-3-19-21(22,20-4-2)16-15-9-11-10-18-13-8-6-5-7-12(13)14(11)17/h5-10H,3-4H2,1-2H3,(H,16,22)
MMOCDJYAVAAPSA-UHFFFAOYSA-N
CSID:4414765, http://www.chemspider.com/Chemical-Structure.4414765.html (accessed 22:09, Jun 15, 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) = 2.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 443.15 (Adapted Stein & Brown method) Melting Pt (deg C): 86.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.86E-007 (Modified Grain method) Subcooled liquid VP: 7.27E-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): 25.9 log Kow used: 2.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.6196 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Esters (phosphate) Vinyl/Allyl Ketones Vinyl/Allyl Ethers Nearest analog analysis: pesticides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.92E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.216E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.85 (KowWin est) Log Kaw used: -8.616 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.466 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7243 Biowin2 (Non-Linear Model) : 0.4928 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3665 (weeks-months) Biowin4 (Primary Survey Model) : 3.4116 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1007 Biowin6 (MITI Non-Linear Model): 0.0211 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1061 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): 9.69E-005 Pa (7.27E-007 mm Hg) Log Koa (Koawin est ): 11.466 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0309 Octanol/air (Koa) model: 0.0718 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.528 Mackay model : 0.712 Octanol/air (Koa) model: 0.852 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 321.5865 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.947 Min Ozone Reaction: OVERALL Ozone Rate Constant = 5.687500 E-17 cm3/molecule-sec Half-Life = 0.201 Days (at 7E11 mol/cm3) Half-Life = 4.836 Hrs Fraction sorbed to airborne particulates (phi): 0.62 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1265 Log Koc: 3.102 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 = 0.657 (BCF = 4.541) log Kow used: 2.85 (estimated) Volatilization from Water: Henry LC: 5.92E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.825E+007 hours (7.602E+005 days) Half-Life from Model Lake : 1.99E+008 hours (8.293E+006 days) Removal In Wastewater Treatment: Total removal: 4.60 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.48 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 0.000979 0.685 1000 Water 13.7 900 1000 Soil 86.1 1.8e+003 1000 Sediment 0.225 8.1e+003 0 Persistence Time: 1.71e+003 hr
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