Try beta.chemspider
2-Oxo-1,3-benzoxathiol-6-yl phenylcarbamate
c1ccc(cc1)NC(=O)Oc2ccc3c(c2)oc(=O)s3
InChI=1S/C14H9NO4S/c16-13(15-9-4-2-1-3-5-9)18-10-6-7-12-11(8-10)19-14(17)20-12/h1-8H,(H,15,16)
HZRKTVYPTGKNAL-UHFFFAOYSA-N
CSID:597608, http://www.chemspider.com/Chemical-Structure.597608.html (accessed 05:23, Jul 9, 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) = 3.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 447.95 (Adapted Stein & Brown method) Melting Pt (deg C): 177.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.44E-008 (Modified Grain method) Subcooled liquid VP: 5.52E-007 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): 8.243 log Kow used: 3.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.2746 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.11E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.604E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.80 (KowWin est) Log Kaw used: -8.343 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.143 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8184 Biowin2 (Non-Linear Model) : 0.8504 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5396 (weeks-months) Biowin4 (Primary Survey Model) : 3.6318 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1203 Biowin6 (MITI Non-Linear Model): 0.0123 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2908 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): 7.36E-005 Pa (5.52E-007 mm Hg) Log Koa (Koawin est ): 12.143 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0408 Octanol/air (Koa) model: 0.341 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.596 Mackay model : 0.765 Octanol/air (Koa) model: 0.965 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 44.7769 E-12 cm3/molecule-sec Half-Life = 0.239 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.866 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.68 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 63.64 Log Koc: 1.804 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 = 2.227 (BCF = 168.8) log Kow used: 3.80 (estimated) Volatilization from Water: Henry LC: 1.11E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.94E+006 hours (3.725E+005 days) Half-Life from Model Lake : 9.753E+007 hours (4.064E+006 days) Removal In Wastewater Treatment: Total removal: 21.84 percent Total biodegradation: 0.25 percent Total sludge adsorption: 21.58 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 0.00235 5.73 1000 Water 11.3 900 1000 Soil 87.1 1.8e+003 1000 Sediment 1.66 8.1e+003 0 Persistence Time: 1.85e+003 hr
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