Diethyl 1,3-dithiolan-2-ylidenephosphoramidate
CCOP(=O)(N=C1SCCS1)OCC
InChI=1S/C7H14NO3PS2/c1-3-10-12(9,11-4-2)8-7-13-5-6-14-7/h3-6H2,1-2H3
ILBONRFSLATCRE-UHFFFAOYSA-N
CSID:13098, http://www.chemspider.com/Chemical-Structure.13098.html (accessed 15:23, May 29, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 344.13 (Adapted Stein & Brown method) Melting Pt (deg C): 81.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000142 (Modified Grain method) MP (exp database): 37-45 deg C BP (exp database): 115-118 @ 0 mm Hg deg C Subcooled liquid VP: 0.000182 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): 2227 log Kow used: 1.17 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 650 mg/L (25 deg C) Exper. Ref: WORTHING,CR & WALKER,SB (1987) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 54536 mg/L Wat Sol (Exper. database match) = 650.00 Exper. Ref: WORTHING,CR & WALKER,SB (1987) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Esters (phosphate) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.96E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.142E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.17 (KowWin est) Log Kaw used: -8.436 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.606 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6260 Biowin2 (Non-Linear Model) : 0.3506 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6350 (weeks-months) Biowin4 (Primary Survey Model) : 3.4794 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0918 Biowin6 (MITI Non-Linear Model): 0.0301 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4889 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): 0.0243 Pa (0.000182 mm Hg) Log Koa (Koawin est ): 9.606 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000124 Octanol/air (Koa) model: 0.000991 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00445 Mackay model : 0.00979 Octanol/air (Koa) model: 0.0734 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 53.4984 E-12 cm3/molecule-sec Half-Life = 0.200 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.399 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00712 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 307.5 Log Koc: 2.488 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 = 0.199 (BCF = 1.581) log Kow used: 1.17 (estimated) Volatilization from Water: Henry LC: 8.96E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.044E+007 hours (4.35E+005 days) Half-Life from Model Lake : 1.139E+008 hours (4.746E+006 days) Removal In Wastewater Treatment: Total removal: 1.91 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.81 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 0.00112 4.8 1000 Water 38.5 900 1000 Soil 61.4 1.8e+003 1000 Sediment 0.0848 8.1e+003 0 Persistence Time: 1.09e+003 hr
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