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1-(Pentafluoroethyl)phenoxathiine 10,10-dioxide
C1=CC=C2C(=C1)OC3=CC=CC(=C3S2(=O)=O)C(C(F)(F)F)(F)F
InChI=1S/C14H7F5O3S/c15-13(16,14(17,18)19)8-4-3-6-10-12(8)23(20,21)11-7-2-1-5-9(11)22-10/h1-7H
PFMSWHKLUFQMAF-UHFFFAOYSA-N
CSID:8769354, http://www.chemspider.com/Chemical-Structure.8769354.html (accessed 02:14, Jul 7, 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) = 4.83 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 376.48 (Adapted Stein & Brown method) Melting Pt (deg C): 140.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.09E-006 (Modified Grain method) Subcooled liquid VP: 3.08E-005 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): 0.03606 log Kow used: 4.83 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0024673 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.13E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.671E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.83 (KowWin est) Log Kaw used: -4.335 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.165 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0084 Biowin2 (Non-Linear Model) : 0.0008 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6419 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9917 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0774 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0119 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): 0.00411 Pa (3.08E-005 mm Hg) Log Koa (Koawin est ): 9.165 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000731 Octanol/air (Koa) model: 0.000359 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0257 Mackay model : 0.0552 Octanol/air (Koa) model: 0.0279 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 3.3696 E-12 cm3/molecule-sec Half-Life = 3.174 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 38.091 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0405 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.765E+005 Log Koc: 5.247 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 = 3.018 (BCF = 1042) log Kow used: 4.83 (estimated) Volatilization from Water: Henry LC: 1.13E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 971.6 hours (40.48 days) Half-Life from Model Lake : 1.076E+004 hours (448.2 days) Removal In Wastewater Treatment: Total removal: 71.60 percent Total biodegradation: 0.64 percent Total sludge adsorption: 70.95 percent Total to Air: 0.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.254 76.2 1000 Water 4.6 4.32e+003 1000 Soil 79.9 8.64e+003 1000 Sediment 15.2 3.89e+004 0 Persistence Time: 5.83e+003 hr
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