Try beta.chemspider
4-(Methylsulfanyl)phenyl dipropyl phosphate
CCCOP(=O)(OCCC)Oc1ccc(cc1)SC
InChI=1S/C13H21O4PS/c1-4-10-15-18(14,16-11-5-2)17-12-6-8-13(19-3)9-7-12/h6-9H,4-5,10-11H2,1-3H3
PWYIUEFFPNVCMW-UHFFFAOYSA-N
CSID:22177, http://www.chemspider.com/Chemical-Structure.22177.html (accessed 02:34, Apr 27, 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) = 3.73 Log Kow (Exper. database match) = 3.67 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 387.44 (Adapted Stein & Brown method) Melting Pt (deg C): 84.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.68E-005 (Modified Grain method) MP (exp database): < 25 deg C BP (exp database): 176 @ 0.85 mm Hg deg C VP (exp database): 9.00E-07 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 8.503 log Kow used: 3.67 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 125 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 51.622 mg/L Wat Sol (Exper. database match) = 125.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Esters (phosphate) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.34E-009 atm-m3/mole Group Method: Incomplete Exper Database: 2.88E-08 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 7.912E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.67 (exp database) Log Kaw used: -5.929 (exp database) Log Koa (KOAWIN v1.10 estimate): 9.599 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9166 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6803 (weeks-months) Biowin4 (Primary Survey Model) : 3.8740 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1932 Biowin6 (MITI Non-Linear Model): 0.0535 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8466 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): 0.00012 Pa (9E-007 mm Hg) Log Koa (Koawin est ): 9.599 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.025 Octanol/air (Koa) model: 0.000975 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.475 Mackay model : 0.667 Octanol/air (Koa) model: 0.0724 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 60.0280 E-12 cm3/molecule-sec Half-Life = 0.178 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.138 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.571 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 398.8 Log Koc: 2.601 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 = 1.346 (BCF = 22.18) log Kow used: 3.67 (expkow database) Volatilization from Water: Henry LC: 2.88E-008 atm-m3/mole (Henry experimental database) Half-Life from Model River: 3.547E+004 hours (1478 days) Half-Life from Model Lake : 3.871E+005 hours (1.613E+004 days) Removal In Wastewater Treatment: Total removal: 17.51 percent Total biodegradation: 0.22 percent Total sludge adsorption: 17.29 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 0.0967 4.28 1000 Water 14.8 900 1000 Soil 83.5 1.8e+003 1000 Sediment 1.6 8.1e+003 0 Persistence Time: 1.33e+003 hr
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