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O-[2,5-Dichloro-4-(methylsulfanyl)phenyl] O,O-diethyl phosphorothioate
CCOP(=S)(OCC)Oc1cc(c(cc1Cl)SC)Cl
InChI=1S/C11H15Cl2O3PS2/c1-4-14-17(18,15-5-2)16-10-6-9(13)11(19-3)7-8(10)12/h6-7H,4-5H2,1-3H3
JAZJVWLGNLCNDD-UHFFFAOYSA-N
CSID:28629, http://www.chemspider.com/Chemical-Structure.28629.html (accessed 06:05, Jun 13, 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) = 5.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 398.16 (Adapted Stein & Brown method) Melting Pt (deg C): 85.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.22E-006 (Modified Grain method) MP (exp database): <25 deg C BP (exp database): 155.5 @ 0.013 mm Hg deg C VP (exp database): 3.97E-01 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.05864 log Kow used: 5.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.12025 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 : 1.20E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.473E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.80 (KowWin est) Log Kaw used: -4.309 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.109 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5247 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1414 (months ) Biowin4 (Primary Survey Model) : 3.4612 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0790 Biowin6 (MITI Non-Linear Model): 0.0023 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1810 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): 52.9 Pa (0.397 mm Hg) Log Koa (Koawin est ): 10.109 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.67E-008 Octanol/air (Koa) model: 0.00316 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.05E-006 Mackay model : 4.53E-006 Octanol/air (Koa) model: 0.202 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 94.5858 E-12 cm3/molecule-sec Half-Life = 0.113 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.357 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 3.29E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.32E+004 Log Koc: 4.120 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 = 3.768 (BCF = 5866) log Kow used: 5.80 (estimated) Volatilization from Water: Henry LC: 1.2E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 929.3 hours (38.72 days) Half-Life from Model Lake : 1.03E+004 hours (429 days) Removal In Wastewater Treatment: Total removal: 91.08 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.32 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 0.0362 2.71 1000 Water 3.8 1.44e+003 1000 Soil 40.7 2.88e+003 1000 Sediment 55.5 1.3e+004 0 Persistence Time: 3.44e+003 hr
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