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O,O-Dimethyl S-(2,4,5-trichlorophenyl) phosphorothioate
COP(=O)(OC)Sc1cc(c(cc1Cl)Cl)Cl
InChI=1S/C8H8Cl3O3PS/c1-13-15(12,14-2)16-8-4-6(10)5(9)3-7(8)11/h3-4H,1-2H3
KQBNDBRIXWLKBR-UHFFFAOYSA-N
CSID:14222817, http://www.chemspider.com/Chemical-Structure.14222817.html (accessed 23:43, May 20, 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) = 3.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 373.45 (Adapted Stein & Brown method) Melting Pt (deg C): 89.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.67E-006 (Modified Grain method) Subcooled liquid VP: 3.64E-005 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): 17.24 log Kow used: 3.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 225.07 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Esters (phosphate) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.11E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.128E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.19 (KowWin est) Log Kaw used: -6.343 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.533 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3611 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0225 (months ) Biowin4 (Primary Survey Model) : 3.3532 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0540 Biowin6 (MITI Non-Linear Model): 0.0025 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1937 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): 0.00485 Pa (3.64E-005 mm Hg) Log Koa (Koawin est ): 9.533 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000618 Octanol/air (Koa) model: 0.000838 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0218 Mackay model : 0.0471 Octanol/air (Koa) model: 0.0628 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 6.3298 E-12 cm3/molecule-sec Half-Life = 1.690 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 20.277 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0345 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 48.75 Log Koc: 1.688 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 = 1.758 (BCF = 57.24) log Kow used: 3.19 (estimated) Volatilization from Water: Henry LC: 1.11E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.458E+004 hours (3941 days) Half-Life from Model Lake : 1.032E+006 hours (4.3E+004 days) Removal In Wastewater Treatment: Total removal: 7.67 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.53 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 0.0518 40.6 1000 Water 10.3 1.44e+003 1000 Soil 89.2 2.88e+003 1000 Sediment 0.409 1.3e+004 0 Persistence Time: 2.62e+003 hr
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