Try beta.chemspider
Isopropyl 3-{[(ethylamino)(methoxy)phosphorothioyl]oxy}-2-butenoate
CCNP(=S)(OC)OC(=CC(=O)OC(C)C)C
InChI=1S/C10H20NO4PS/c1-6-11-16(17,13-5)15-9(4)7-10(12)14-8(2)3/h7-8H,6H2,1-5H3,(H,11,17)
BZNDWPRGXNILMS-UHFFFAOYSA-N
CSID:32890, http://www.chemspider.com/Chemical-Structure.32890.html (accessed 18:47, May 16, 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) = 2.51 Log Kow (Exper. database match) = 3.82 Exper. Ref: Tomlin,C (1997) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 329.86 (Adapted Stein & Brown method) Melting Pt (deg C): 13.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000394 (Modified Grain method) MP (exp database): < 25 deg C BP (exp database): 88 @ 0.005 mm Hg deg C VP (exp database): 1.43E-05 mm Hg at 20 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 8.609 log Kow used: 3.82 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 110 mg/L (24 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 880.97 mg/L Wat Sol (Exper. database match) = 110.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Esters (phosphate) Nearest analog analysis: pesticides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.87E-008 atm-m3/mole Group Method: Incomplete Exper Database: 4.81E-08 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.694E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.82 (exp database) Log Kaw used: -5.706 (exp database) Log Koa (KOAWIN v1.10 estimate): 9.526 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7878 Biowin2 (Non-Linear Model) : 0.9566 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7177 (weeks-months) Biowin4 (Primary Survey Model) : 3.6708 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2260 Biowin6 (MITI Non-Linear Model): 0.0633 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3967 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): 0.00191 Pa (1.43E-005 mm Hg) Log Koa (Koawin est ): 9.526 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00157 Octanol/air (Koa) model: 0.000824 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0538 Mackay model : 0.112 Octanol/air (Koa) model: 0.0619 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 276.6310 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.839 Min Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Fraction sorbed to airborne particulates (phi): 0.0828 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 122.4 Log Koc: 2.088 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.688E-003 L/mol-sec Kb Half-Life at pH 8: 4.685 years Kb Half-Life at pH 7: 46.848 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.241 (BCF = 174.3) log Kow used: 3.82 (expkow database) Volatilization from Water: Henry LC: 4.81E-008 atm-m3/mole (Henry experimental database) Half-Life from Model River: 2.042E+004 hours (850.7 days) Half-Life from Model Lake : 2.229E+005 hours (9286 days) Removal In Wastewater Treatment: Total removal: 22.57 percent Total biodegradation: 0.26 percent Total sludge adsorption: 22.31 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 0.0354 0.894 1000 Water 16.9 900 1000 Soil 80.5 1.8e+003 1000 Sediment 2.61 8.1e+003 0 Persistence Time: 1.12e+003 hr
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