Try beta.chemspider
S-[2-(Diethylamino)ethyl] O,O-diethyl phosphorothioate
CCN(CC)CCSP(=O)(OCC)OCC
InChI=1S/C10H24NO3PS/c1-5-11(6-2)9-10-16-15(12,13-7-3)14-8-4/h5-10H2,1-4H3
PJISLFCKHOHLLP-UHFFFAOYSA-N
CSID:6294, http://www.chemspider.com/Chemical-Structure.6294.html (accessed 02:27, Apr 27, 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) = 1.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 337.07 (Adapted Stein & Brown method) Melting Pt (deg C): 78.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000267 (Modified Grain method) MP (exp database): < 25 deg C BP (exp database): 110 @ 0.2 mm Hg deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 6591 log Kow used: 1.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 46773 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Esters (phosphate) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.80E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.436E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.70 (KowWin est) Log Kaw used: -7.941 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.641 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7280 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5029 (weeks-months) Biowin4 (Primary Survey Model) : 3.6365 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2789 Biowin6 (MITI Non-Linear Model): 0.0908 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1259 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): 0.0356 Pa (0.000267 mm Hg) Log Koa (Koawin est ): 9.641 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.43E-005 Octanol/air (Koa) model: 0.00107 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00303 Mackay model : 0.0067 Octanol/air (Koa) model: 0.0791 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 156.5704 E-12 cm3/molecule-sec Half-Life = 0.068 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.820 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00487 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 941.6 Log Koc: 2.974 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 = 0.611 (BCF = 4.088) log Kow used: 1.70 (estimated) Volatilization from Water: Henry LC: 2.8E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.432E+006 hours (1.43E+005 days) Half-Life from Model Lake : 3.744E+007 hours (1.56E+006 days) Removal In Wastewater Treatment: Total removal: 2.05 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.95 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 0.00292 1.64 1000 Water 29.1 900 1000 Soil 70.8 1.8e+003 1000 Sediment 0.084 8.1e+003 0 Persistence Time: 1.25e+003 hr
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