Try beta.chemspider
S-[(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl] O,O-dimethyl phosphorodithioate
COP(=S)(OC)SCN1C(=O)c2ccccc2C1=O
InChI=1S/C11H12NO4PS2/c1-15-17(18,16-2)19-7-12-10(13)8-5-3-4-6-9(8)11(12)14/h3-6H,7H2,1-2H3
LMNZTLDVJIUSHT-UHFFFAOYSA-N
CSID:12367, http://www.chemspider.com/Chemical-Structure.12367.html (accessed 15:28, May 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) = 2.48 Log Kow (Exper. database match) = 2.78 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): 3.15E-008 (Modified Grain method) MP (exp database): 72 deg C VP (exp database): 4.90E-07 mm Hg at 25 deg C Subcooled liquid VP: 1.43E-006 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): 41.05 log Kow used: 2.78 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 24.4 mg/L (20 deg C) Exper. Ref: BOWMAN,BT & SANS,WW (1983) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 45.582 mg/L Wat Sol (Exper. database match) = 24.40 Exper. Ref: BOWMAN,BT & SANS,WW (1983) 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 : 9.02E-009 atm-m3/mole Group Method: Incomplete Exper Database: 8.38E-09 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.204E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.78 (exp database) Log Kaw used: -6.465 (exp database) Log Koa (KOAWIN v1.10 estimate): 9.245 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9104 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6517 (weeks-months) Biowin4 (Primary Survey Model) : 3.8553 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0059 Biowin6 (MITI Non-Linear Model): 0.0104 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8482 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): 0.000191 Pa (1.43E-006 mm Hg) Log Koa (Koawin est ): 9.245 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0157 Octanol/air (Koa) model: 0.000432 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.362 Mackay model : 0.557 Octanol/air (Koa) model: 0.0334 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 152.8279 E-12 cm3/molecule-sec Half-Life = 0.070 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.840 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.46 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 42.9 Log Koc: 1.632 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 = 1.441 (BCF = 27.58) log Kow used: 2.78 (expkow database) Volatilization from Water: Henry LC: 8.38E-009 atm-m3/mole (Henry experimental database) Half-Life from Model River: 1.245E+005 hours (5186 days) Half-Life from Model Lake : 1.358E+006 hours (5.658E+004 days) Removal In Wastewater Treatment: Total removal: 4.20 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.09 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 0.0628 1.68 1000 Water 19.3 900 1000 Soil 80.4 1.8e+003 1000 Sediment 0.274 8.1e+003 0 Persistence Time: 1.09e+003 hr
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