Try beta.chemspider
Phenyl 3-[(diisopropoxyphosphoryl)sulfanyl]propanoate
O=C(Oc1ccccc1)CCSP(=O)(OC(C)C)OC(C)C
InChI=1S/C15H23O5PS/c1-12(2)19-21(17,20-13(3)4)22-11-10-15(16)18-14-8-6-5-7-9-14/h5-9,12-13H,10-11H2,1-4H3
NMYFEKDZJHEMEA-UHFFFAOYSA-N
CSID:9419943, http://www.chemspider.com/Chemical-Structure.9419943.html (accessed 20:11, Jul 6, 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) = 3.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 410.78 (Adapted Stein & Brown method) Melting Pt (deg C): 83.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.25E-006 (Modified Grain method) Subcooled liquid VP: 4.54E-006 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): 14.46 log Kow used: 3.11 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 182.99 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Esters (phosphate) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.96E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.940E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.11 (KowWin est) Log Kaw used: -7.693 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.803 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1989 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7497 (weeks-months) Biowin4 (Primary Survey Model) : 4.0472 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2203 Biowin6 (MITI Non-Linear Model): 0.0718 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6780 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): 0.000605 Pa (4.54E-006 mm Hg) Log Koa (Koawin est ): 10.803 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00496 Octanol/air (Koa) model: 0.0156 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.152 Mackay model : 0.284 Octanol/air (Koa) model: 0.555 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 106.1270 E-12 cm3/molecule-sec Half-Life = 0.101 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.209 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.218 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 82.39 Log Koc: 1.916 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.102E+000 L/mol-sec Kb Half-Life at pH 8: 7.278 days Kb Half-Life at pH 7: 72.775 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.693 (BCF = 49.28) log Kow used: 3.11 (estimated) Volatilization from Water: Henry LC: 4.96E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.197E+006 hours (9.154E+004 days) Half-Life from Model Lake : 2.397E+007 hours (9.986E+005 days) Removal In Wastewater Treatment: Total removal: 6.74 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.61 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 0.0043 2.42 1000 Water 12.7 900 1000 Soil 86.9 1.8e+003 1000 Sediment 0.371 8.1e+003 0 Persistence Time: 1.75e+003 hr
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