- 1 of 1 defined stereocentres
S-{2-[(2S)-2-Methyl-1-piperidinyl]-2-oxoethyl} O,O-dipropyl phosphorodithioate
CCCOP(=S)(OCCC)SCC(=O)N1CCCC[C@@H]1C
InChI=1S/C14H28NO3PS2/c1-4-10-17-19(20,18-11-5-2)21-12-14(16)15-9-7-6-8-13(15)3/h13H,4-12H2,1-3H3/t13-/m0/s1
UNLYSVIDNRIVFJ-ZDUSSCGKSA-N
CSID:16740480, http://www.chemspider.com/Chemical-Structure.16740480.html (accessed 06:41, Mar 29, 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) = 4.23 Log Kow (Exper. database match) = 4.04 Exper. Ref: Saito,H et al. (1993) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 428.82 (Adapted Stein & Brown method) Melting Pt (deg C): 85.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.64E-006 (Modified Grain method) MP (exp database): < 25 deg C BP (exp database): >250 @ 760 mm Hg deg C VP (exp database): 2.40E-07 mm Hg at 20 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 2.094 log Kow used: 4.04 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 25 mg/L (20 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 14.271 mg/L Wat Sol (Exper. database match) = 25.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Esters (phosphate) Nearest analog analysis: pesticides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.97E-010 atm-m3/mole Group Method: Incomplete Exper Database: 4.47E-09 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.643E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.04 (exp database) Log Kaw used: -6.738 (exp database) Log Koa (KOAWIN v1.10 estimate): 10.778 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1034 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5176 (weeks-months) Biowin4 (Primary Survey Model) : 4.0085 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2815 Biowin6 (MITI Non-Linear Model): 0.0666 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2458 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): 3.2E-005 Pa (2.4E-007 mm Hg) Log Koa (Koawin est ): 10.778 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0938 Octanol/air (Koa) model: 0.0147 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.772 Mackay model : 0.882 Octanol/air (Koa) model: 0.541 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 150.9941 E-12 cm3/molecule-sec Half-Life = 0.071 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.850 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.827 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4254 Log Koc: 3.629 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 = 2.411 (BCF = 257.5) log Kow used: 4.04 (expkow database) Volatilization from Water: Henry LC: 4.47E-009 atm-m3/mole (Henry experimental database) Half-Life from Model River: 2.463E+005 hours (1.026E+004 days) Half-Life from Model Lake : 2.687E+006 hours (1.119E+005 days) Removal In Wastewater Treatment: Total removal: 31.92 percent Total biodegradation: 0.34 percent Total sludge adsorption: 31.59 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 0.0241 1.7 1000 Water 12.9 900 1000 Soil 83.7 1.8e+003 1000 Sediment 3.35 8.1e+003 0 Persistence Time: 1.53e+003 hr
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