S-[(5,7-Dichloro-1,3-benzoxazol-2-yl)methyl] O,O-diethyl phosphorodithioate
CCOP(=S)(OCC)SCc1nc2cc(cc(c2o1)Cl)Cl
InChI=1S/C12H14Cl2NO3PS2/c1-3-16-19(20,17-4-2)21-7-11-15-10-6-8(13)5-9(14)12(10)18-11/h5-6H,3-4,7H2,1-2H3
KEZAYQGUTKCBLO-UHFFFAOYSA-N
CSID:59070, http://www.chemspider.com/Chemical-Structure.59070.html (accessed 22:48, 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) = 5.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 442.29 (Adapted Stein & Brown method) Melting Pt (deg C): 86.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.96E-007 (Modified Grain method) Subcooled liquid VP: 7.63E-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): 0.07317 log Kow used: 5.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.1839 mg/L 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 : 6.30E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.361E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.51 (KowWin est) Log Kaw used: -7.589 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.099 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5128 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0861 (months ) Biowin4 (Primary Survey Model) : 3.4251 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2095 Biowin6 (MITI Non-Linear Model): 0.0010 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2532 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): 0.000102 Pa (7.63E-007 mm Hg) Log Koa (Koawin est ): 13.099 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0295 Octanol/air (Koa) model: 3.08 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.516 Mackay model : 0.702 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 113.9918 E-12 cm3/molecule-sec Half-Life = 0.094 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.126 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.609 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.587E+004 Log Koc: 4.662 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 = 3.544 (BCF = 3497) log Kow used: 5.51 (estimated) Volatilization from Water: Henry LC: 6.3E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.826E+006 hours (7.61E+004 days) Half-Life from Model Lake : 1.993E+007 hours (8.302E+005 days) Removal In Wastewater Treatment: Total removal: 88.41 percent Total biodegradation: 0.75 percent Total sludge adsorption: 87.66 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 0.00376 2.25 1000 Water 4.15 1.44e+003 1000 Soil 59.6 2.88e+003 1000 Sediment 36.3 1.3e+004 0 Persistence Time: 4.11e+003 hr
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