Try beta.chemspider
5-Bromo-1,3-benzoxazole-2(3H)-thione
C1=CC2=C(C=C1Br)N=C(O2)S
InChI=1S/C7H4BrNOS/c8-4-1-2-6-5(3-4)9-7(11)10-6/h1-3H,(H,9,11)
YFFBNUPHVZYFQL-UHFFFAOYSA-N
CSID:8808559, http://www.chemspider.com/Chemical-Structure.8808559.html (accessed 23:03, Jun 15, 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) = 1.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 354.90 (Adapted Stein & Brown method) Melting Pt (deg C): 130.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.79E-006 (Modified Grain method) Subcooled liquid VP: 0.000101 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): 907.8 log Kow used: 1.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 178.32 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.83E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.931E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.79 (KowWin est) Log Kaw used: -4.126 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.916 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6714 Biowin2 (Non-Linear Model) : 0.0243 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6730 (weeks-months) Biowin4 (Primary Survey Model) : 3.7448 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0995 Biowin6 (MITI Non-Linear Model): 0.0152 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9746 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): 0.0135 Pa (0.000101 mm Hg) Log Koa (Koawin est ): 5.916 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000223 Octanol/air (Koa) model: 2.02E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00798 Mackay model : 0.0175 Octanol/air (Koa) model: 1.62E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 160.6820 E-12 cm3/molecule-sec Half-Life = 0.067 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.799 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.988400 E-17 cm3/molecule-sec Half-Life = 1.159 Days (at 7E11 mol/cm3) Half-Life = 27.827 Hrs Fraction sorbed to airborne particulates (phi): 0.0127 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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 = 0.675 (BCF = 4.731) log Kow used: 1.79 (estimated) Volatilization from Water: Henry LC: 1.83E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 486.8 hours (20.28 days) Half-Life from Model Lake : 5438 hours (226.6 days) Removal In Wastewater Treatment: Total removal: 2.19 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.00 percent Total to Air: 0.10 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.108 1.51 1000 Water 35.7 900 1000 Soil 64.1 1.8e+003 1000 Sediment 0.111 8.1e+003 0 Persistence Time: 723 hr
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