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S-[2-Chloro-1-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)ethyl] O,O-diethyl phosphorodithioate
CCOP(=S)(OCC)SC(CCl)N1C(=O)c2ccccc2C1=O
InChI=1S/C14H17ClNO4PS2/c1-3-19-21(22,20-4-2)23-12(9-15)16-13(17)10-7-5-6-8-11(10)14(16)18/h5-8,12H,3-4,9H2,1-2H3
MUMQYXACQUZOFP-UHFFFAOYSA-N
CSID:23490, http://www.chemspider.com/Chemical-Structure.23490.html (accessed 01:34, Apr 26, 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) = 4.14 Log Kow (Exper. database match) = 4.69 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 480.00 (Adapted Stein & Brown method) Melting Pt (deg C): 90.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.46E-008 (Modified Grain method) MP (exp database): 68 deg C VP (exp database): 6.20E-08 mm Hg at 25 deg C Subcooled liquid VP: 1.65E-007 mm Hg (25 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.3303 log Kow used: 4.69 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 0.18 mg/L (25 deg C) Exper. Ref: FREED,VH ET AL. (1979A) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.72922 mg/L Wat Sol (Exper. database match) = 0.18 Exper. Ref: FREED,VH ET AL. (1979A) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Esters (phosphate) Imides Nearest analog analysis: pesticides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.44E-009 atm-m3/mole Group Method: Incomplete Exper Database: 1.78E-07 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.428E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.69 (exp database) Log Kaw used: -5.138 (exp database) Log Koa (KOAWIN v1.10 estimate): 9.828 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7626 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3094 (weeks-months) Biowin4 (Primary Survey Model) : 3.6443 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1725 Biowin6 (MITI Non-Linear Model): 0.0013 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7197 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): 2.2E-005 Pa (1.65E-007 mm Hg) Log Koa (Koawin est ): 9.828 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.136 Octanol/air (Koa) model: 0.00165 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.831 Mackay model : 0.916 Octanol/air (Koa) model: 0.117 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 151.5148 E-12 cm3/molecule-sec Half-Life = 0.071 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.847 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.874 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 466.2 Log Koc: 2.669 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 = 2.911 (BCF = 815.3) log Kow used: 4.69 (expkow database) Volatilization from Water: Henry LC: 1.78E-007 atm-m3/mole (Henry experimental database) Half-Life from Model River: 6530 hours (272.1 days) Half-Life from Model Lake : 7.14E+004 hours (2975 days) Removal In Wastewater Treatment: Total removal: 65.52 percent Total biodegradation: 0.59 percent Total sludge adsorption: 64.93 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 0.0576 1.69 1000 Water 13.7 900 1000 Soil 70.4 1.8e+003 1000 Sediment 15.8 8.1e+003 0 Persistence Time: 1.3e+003 hr
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